# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Data for "Identification of autophagy inhibitors selectively targeting the ATG13-ATG101 protein-protein interaction"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
The dysregulation of autophagy promotes the development of several diseases like such as neurodegeneration, infection, or cancer. To keep up with their metabolic demand under low nutrient and/or oxygen conditions typically present in the tumor microenvironment, cancer cells can upregulate autophagy autonomously or in surrounding cells. Therefore, the inhibition of autophagy is desired in these settings. However, to date, drugs targeting autophagy selectively remain rare. The autophagy-inducing ULK1 complex comprises ULK1/2, FIP200, and a heterodimer consisting of ATG13 and ATG101. We previously showed that the ATG13-ATG101 protein-protein interaction is crucial for the assembly of the ULK1 complex and initiation of autophagic activity. Thus, targeting the ATG13-ATG101 protein-protein interaction with small molecules promises to yield new tools for the study of autophagy as well as to deliver new therapeutic starting points. By screening a diversity set of 15k compounds in a biochemical setup, followed by extensive cell-based validation studies, we identified the compounds AFS30 and AFS32. Both compounds inhibited the ATG13-ATG101 PPI in the low micromolar range and led to reduced autophagic activity in different cell lines, with IC50 values of 3-4 µM in the LC3 HiBiT reporter assay. Spectral shift assays, molecular dynamics simulations, and STD-NMR suggested that the compounds bind allosterically to ATG13. AFS30 and AFS32 also promoted apoptosis in different cancer cell lines exposed to nutrient stress. We propose that AFS30 and AFS32 are promising lead compounds for the development of PPI inhibitors that selectively inhibiting the ATG13-ATG101 interaction and thus autophagy.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Data for "Identification of autophagy inhibitors selectively targeting the ATG13-ATG101 protein-protein interaction"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Structural and mechanistic insights into bacterial phospholipase A involved in membrane phospholipid degradation and virulence

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Cells steadily adapt their membrane glycerophospholipid (GPL) composition to changing environmental and developmental conditions. While the regulation of membrane homeostasis via GPL synthesis in bacteria has been studied in detail, the mechanisms underlying the controlled degradation of endogenous GPLs remain unknown. Thus far, the function of intracellular phospholipases A (PLAs) in GPL remodeling (Lands cycle) in bacteria is not clearly established. Here, we identified the first cytoplasmic membrane-bound phospholipase A1 (PlaF) from Pseudomonas aeruginosa, which might be involved in the Lands cycle. PlaF is an important virulence factor, as the P. aeruginosa ΔplaF mutant showed strongly attenuated virulence in Galleria mellonella and macrophages. We present a 2.0-Å-resolution crystal structure of PlaF, the first structure that reveals homodimerization of a single-pass transmembrane (TM) full-length protein. PlaF dimerization, mediated solely through the intermolecular interactions of TM and juxtamembrane regions, inhibits its activity. The dimerization site and the catalytic sites are linked by an intricate ligand-mediated interaction network, which might explain the product (fatty acid) feedback inhibition observed with the purified PlaF protein. We used molecular dynamics simulations and configurational free energy computations to suggest a model of PlaF activation through a coupled monomerization and tilting of the monomer in the membrane, which constrains the active site cavity into contact with the GPL substrates. Thus, these data indicate the importance of the PlaF mediated GPL remodeling pathway for virulence and could pave the way for the development of novel therapeutics targeting PlaF.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Structural and mechanistic insights into bacterial phospholipase A involved in membrane phospholipid degradation and virulence

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Three-dimensional brain organoids from human pluripotent stem cells are a powerful tool for studying human neural networks. This article presents a refined protocol for generating robust brain organoid slices derived from regionalized cortical organoids and grown at the air-liquid interphase. The procedures for slicing organoids and maintaining them in long-term culture are described. We then detail approaches for quality control including evaluation of cell death and cellular identity. Finally, we describe procedures for expression of a genetically-encoded nanosensor for ATP.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title.alternative[].value
Protocol for the generation of cultured cortical brain organoid slices (cBOS)

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Anomalous phylogenetic behavior of ribosomal proteins in metagenome assembled asgard archaea

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Supplement to a paper in GBE (title: Anomalous phylogenetic behavior of ribosomal proteins in metagenome assembled asgard archaea)

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.sponsorship[].value
This study was supported by the National Science Foundation of China (Nos. 91851210,
41530105), the Shenzhen Key Laboratory of Marine Archaea Geo-Omics, the Shenzhen
Science and Technology Innovation Commission (JCYJ20180305123458107), Southern
University of Science and Technology (No. ZDSYS20180208184349083), and the Southern
Marine Science and Engineering Guangdong Laboratory (Guangzhou) (No. K19313901).
This research was also funded by the Moore–Simons Project on the Origin of the Eukaryotic
Cell GBMF9743 to W.F.M. W.F.M. also would like to thank the ERC (666053), the VW
Foundation (93046 and 96742), and the DFG (Ma 1426/21-1) for funding.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.subject[].value
Metagenomics, binning, eukaryogenesis, phylogenetics, asgard archaea, candidate phylum radiation (CPR)

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Anomalous phylogenetic behavior of ribosomal proteins in metagenome assembled asgard archaea

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Loss of Bmal1 impairs the glutamatergic light input to the SCN in mice

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Introduction: Glutamate represents the dominant neurotransmitter that conveys the light information to the brain, including the suprachiasmatic nucleus (SCN), the central pacemaker for the circadian system. The neuronal and astrocytic glutamate transporters are crucial for maintaining efficient glutamatergic signaling. In the SCN, glutamatergic nerve terminals from the retina terminate on vasoactive intestinal polypeptide (VIP) neurons, which are essential for circadian functions. Up-to-date, little is known about the role of the core circadian clock gene, Bmal1, in glutamatergic neurotransmission of light signal to various brain regions. Methods: The aim of this study was to further elucidate the role of Bmal1 in glutamatergic neurotransmission from the retina to the SCN. We therefore examined the spontaneous rhythmic locomotor activity, neuronal and glial glutamate transporters, as well as the ultrastructure of the synapse between the retinal ganglion cells (RGCs) and the SCN in adult male Bmal1-/- mice. Results: We found that the deletion of Bmal1 affects the light-mediated behavior in mice, decreases the retinal thickness and affects the vesicular glutamate transporters (vGLUT1,2) in the retina. Within the SCN, the immunoreaction of vGLUT1,2, glial glutamate transporters (GLAST) and VIP was decreased while the glutamate concentration was elevated. At the ultrastructure level, the presynaptic terminals were enlarged and the distance between the synaptic vesicles and the synaptic cleft was increased, indicative of a decrease in the readily releasable pool at the excitatory synapses in Bmal1-/-. Conclusion: Our data suggests that Bmal1 deletion affects the glutamate transmission at the tripartite synapse between the ipRGCs and the VIP neurons in the SCN and affects the behavioral responses to light.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.subject[].value
Bmal1, circadian system, SCN, vGLUT, GLAST, VIP, synapses

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Loss of Bmal1 impairs the glutamatergic light input to the SCN in mice

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Circadian rhythms of neuronal and astrocytic glutamate transporters in the suprachiasmatic nucleus of mice

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Retinal ganglion cells release glutamate at their synapses, transmitting visual signals via the optic nerve to brain regions involved in vision and light-dependent functions. Glutamatergic input to the circadian pacemaker, the suprachiasmatic nucleus (SCN), is essential for photoentrainment of circadian rhythms. Glutamate transporters are crucial for efficient transmission in the tripartite synapse formed by presynaptic terminals, postsynaptic neurons and astrocytes. However, it remains unclear whether this glutamatergic synapse is modulated by rhythmic environmental lighting conditions. In this study, neuronal (VGLUT1 and VGLUT2) and astrocytic (GLAST) glutamate transporters of 8-12 weeks old male C57Bl/6J mice were analyzed in the SCN of mice exposed to different lighting paradigms: a standard 12:12-hour light-dark cycle (LD), constant darkness (DD) and constant light (LL), using immu-nofluorescence and confocal laser microscopy. All three transporters exhibited time-of-day–dependent rhythms: VGLUT1 and GLAST peaked during the light phase, while VGLUT2 peaked during the dark phase. This suggests that VGLUT1 and GLAST are more strongly coupled and that VGLUT2 is a complementary system, so that the strength or efficiency of the light information can be modulated depending on the time of day. These rhythms persisted under DD and LL, indicating robust circadian control. Our study thus supports the hypothesis that the circadian system may regulate its own input.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Circadian rhythms of neuronal and astrocytic glutamate transporters in the suprachiasmatic nucleus of mice

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
HHU Duesseldorf Bundestagswahl 2025 Finale Daten

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Daten zum Projekt:
Wählen in Zeiten der Verunsicherung
Fragiles Vertrauen in Informationsangebote und demokratische Verfahren im Kontext der Bundestagswahl 2025
gefördert vo der Fritz Thyssen Stiftung

Die Bundestagswahl 2025 findet in einer Phase statt, die von Verunsicherungen und fragilem Vertrauen in politische Akteure und Institutionen geprägt wird. So erweist sich insbesondere das Vertrauen in Informationsangebote sowie in Verfahren und Institutionen der liberalen Demokratie als instabil. Diese Vertrauensdefizite und Verunsicherungen werden von populistischen Kräfte einerseits gezielt befördert, zum anderen sind diese die Nutznießerinnen einer Atmosphäre der Unsicherheit, was sich in den entsprechenden Vorwahlumfragen, aber auch in konkreten Wahlergebnissen auf Landesebene (z. B. Wahlen in den ostdeutschen Ländern 2024) und bundesweit (z. B. Europawahl 2024) niederschlägt.
Das Projekt untersucht für die Bundestagswahl 2025, wie sich diese Verunsicherungen in den Einstellungen und im Wahlverhalten von Menschen widerspiegeln, welche Faktoren dazu beitragen, dass Vertrauen leidet und inwiefern es sich gegenseitig verstärkende Effekte innerhalb des Vertrauenskomplexes gibt. Dabei werden zwei Vertrauensobjekte herausgegriffen: zum einen der Wahl-O-Mat als ein prominentes Tool der politischen Bildung, das sich in den vergangenen Jahren zu einem zentralen Informationsangebot für einen Großteil des Elektorats entwickelt hat. Zum anderen wird das Vertrauen in die konkreten Wahlverfahren untersucht, da sich hier - befeuert durch populistische Akteure und durch Debatten in anderen Ländern (USA) - Herausforderungen für das politische Vertrauen in zentrale Institutionen der liberalen Demokratie herausgebildet haben. Dabei ist zu vermuten, dass sich Vertrauensdefizite mit Blick auf die beiden Bereiche, Information und Verfahren, gegenseitig verstärken können. Es wird zu prüfen sein, ob bestimmte Faktoren auf der Mikroebene (individuelle Merkmalsmuster) unmittelbar oder mittelbar auf Vertrauenseinstellungen einwirken. 

Um diese Fragen mit Blick auf die Bundestagswahl 2025 zu beantworten, soll eine Befragung eines online-repräsentativen Samples der Bevölkerung durchgeführt werden, die eine Batterie entsprechender Items zu den Vertrauensfragen enthalten wird. Hierzu wird mit einem Online-Access-Panel eines bewährten Anbieters kooperiert. Die Befragung soll unmittelbar in der Woche nach der avisierten Bundestagswahl am 23. Februar 2025 stattfinden. Die Untersuchung schließt an Online-Panel-Befragungen der Antragstellenden an, die mit dem Fokus auf den Wahl-O-Mat für die Bundestagswahlen 2017 und 2021 sowie für die Europawahl 2014 mit einem ähnlichen methodischen Design durchgeführt worden sind. Ein Teil der Fragebatterie kann dabei übernommen werden, sodass in der Auswertung ein Vergleich von Querschnittsdaten über verschiedene Zeitpunkte möglich sein wird - auch mit Blick auf die Frage, ob es zu einem Wandel im politischen Vertrauen gekommen ist. So kann unter anderem geprüft werden, ob diejenigen Kräfte erfolgreich waren und sind, die aus strategischen Gründen versuchen Vertrauen in Informationen und Verfahren und damit letzten Endes auch die liberale Demokratie zu unterminieren oder ob es eine hinreichende demokratische Resilienz in der politischen Kultur Deutschlands gibt. Damit leistet die Studie auch einen Beitrag zur Debatte rund um die aktuellen Bedrohungen der liberalen Demokratie.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
HHU Duesseldorf Bundestagswahl 2025 Finale Daten

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Three-dimensional brain organoids from human pluripotent stem cells are a powerful tool for studying human neural networks. This article presents a refined protocol for generating robust brain organoid slices derived from regionalized cortical organoids and grown at the air-liquid interphase. The procedures for slicing organoids and maintaining them in long-term culture are described. We then detail approaches for quality control including evaluation of cell death and cellular identity. Finally, we describe procedures for expression of a genetically-encoded nanosensor for ATP.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title.alternative[].value
Protocol for the generation of cultured cortical brain organoid slices (cBOS)

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Table S1: Measured density of the solution of anisole in ethyl acetate versus the weight fraction between 0 and 0.013 of the solute between 258K and 348K. The densities are given as kg/m^-3.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Measured density of the solution of anisole in ethyl acetate versus the weight fraction between 0 and 0.013 of the solute between 258 K and 348 K.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.identifier.citation[].value
Lindic, M. M.; Zajonz, M.; Hebestreit, M.-L.; Schneider, M.; Meerts, W. L.; Schmitt, M. Additional data for evaluation of the excited state dipole moments of anisole. Data in Brief 2018, 21, 313 – 315.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.subject[].value
Temperature and weight fraction dependent density measurements

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Table S1: Measured density of the solution of anisole in ethyl acetate versus the weight fraction between 0 and 0.013 of the solute between 258K and 348K. The densities are given as kg/m^-3.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Revised data for "Mechanistic Insights into the Structural Asymmetry of the LanFEG Transporter NisFEG in Lantibiotic Immunity"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description[].value
Description:

The following archive contains the data, input files and processing scripts for the manuscript "Mechanistic Insights into the Structural
Asymmetry of the LanFEG Transporter NisFEG in Lantibiotic Immunity". 
et
The directories are structured as follows:
NOTE THAT THE PATHS FOR EVERY CPPTRAJ NEED TO BE ADJUSTED, SINCE NO FULL TRAJECTORY IS PROVIDED

00_models/													: Alphafold models for NisFEG (Fig1)
01_MD/															: MD data for the model in Holo and apo states 
├─ 01_parmgen/											: tleap .in files for Topology file generation, including topology and restarts
├─ 02_equifiles/										: amber .in files and resulting restart files for thermalization and pressurization
├─ 03_prodfiles/										: amber .in files and resulting restart files for production runs
├─ 04_analysis/
│  ├─ CrossCorrleation_analysis/    : cpptraj and jupyter-labs for Fig4, SF6, SF7
│  ├─ Eloop_interactions/						: cpptraj and jupyter-labs for Fig2
│  ├─ RMSD_analysis/								: cpptraj and jupyter-labs for SF2, SF5
02_Evolutionary_analysis/						: data for Fig3
03_CosolvMD/												: MD data for Fi5, the cosolvents for each file are indicated in the filename (ACN: Acetone, BNZ: Benzene, MOH: Methanol, NMA: N-methylacetamide)
├─ 01_parmgen/											: tleap .in files for Topology file generation, including topology and restarts
├─ 02_equifiles/										: amber .in files and resulting restart files for thermalization and pressurization
├─ 03_prodfiles/										: amber .in files and resulting restart files for production runs
├─ 04_analysis/											: data for Fig5 and SF8
04_Cnis_prediction/									: clustering data and inputs for Fig6 and Fig7


# Computational Pharmaceutical Chemistry Group
# Institut fuer Pharmazeutische und Medizinische Chemie
# Heinrich-Heine-Universitaet Duesseldorf

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Nisin is one of the best studied antimicrobial peptides. Still, how nisin-producing strains can protect themselves against nisin’s bactericidal effects is only partially understood. Located within the nisin biosynthesis operon, the heterotetrameric ABC transporter NisFEG transports nisin to the extracellular environment, granting autoimmunity to the producer strain. NisFEG belongs to the LanFEG family of ABC transporters, members of which are found in some lantibiotic-producing bacterial strains. However, their structure has not been elucidated. In this work, we constructed a full atom model of NisFEG in the ATP-bound conformation. The architecture of the complex reveals a narrow contact interface between the two transmembrane chains, with prominent lateral clefts, similar to those observed in other exporters of hydrophobic compounds. Through molecular dynamics (MD) simulations, we observed that one of the most conserved elements of the LanFEG family, the E-loop of the nucleotide-binding domain, interacts preferentially with a small intracellular helix of the NisG transmembrane chain. By combining co-solvent MD simulations and predictions of the binding mode of the terminal segment of nisin, we could identify a putative interaction surface, located predominantly on NisE. Our results suggest that nisin extrusion operates in an asymmetric manner, where contacts between the E-loop and NisG are the driving force for the conformational changes triggered by ATP hydrolysis, whereas the NisE subunit is the main mediator of interactions with the lantibiotic. This functional asymmetry could explain why the LanFEG family has evolved two distinct transmembrane chains, where each one was selected to perform a single step in an optimal way, maximizing the immunity of lantibiotic-producing bacteria.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Revised data for "Mechanistic Insights into the Structural Asymmetry of the LanFEG Transporter NisFEG in Lantibiotic Immunity"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
MD simulation data for: "Molecular Mechanisms Underlying Medium-Chain Free Fatty Acid-regulated Activity of the Phospholipase PlaF from Pseudomonas aeruginosa"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
PlaF is a membrane-bound phospholipase A1 from P. aeruginosa that is involved in remodeling membrane glycerophospholipids (GPLs) and modulation of virulence-associated signaling and metabolic pathways. Previously, we identified the role of medium-chain free fatty acids (FFA) in inhibiting PlaF activity and promoting homodimerization, yet the underlying molecular mechanism remained elusive. Here, we used unbiased and biased molecular dynamics simulations and free energy computations to assess how PlaF interacts with FFAs localized in the water milieu surrounding the bilayer or within the bilayer, and how these interactions regulate PlaF activity. Medium-chain FFAs localized in the upper bilayer leaflet can stabilize inactive dimeric PlaF, likely through interactions with charged surface residues as experimentally validated. Potential of mean force (PMF) computations indicate that membrane-bound FFAs may facilitate the activation of monomeric PlaF by lowering the activation barrier of changing into a tilted, active configuration. We estimated that the coupled equilibria of PlaF monomerization-dimerization and tilting at the physiological concentration of PlaF lead to the majority of PlaF forming inactive dimers when in a cell membrane loaded with decanoic acid (C10). This is in agreement with a suggested in vivo product feedback loop and GC-MS profiling results indicating that PlaF catalyzes the release of C10 from P. aeruginosa membranes. Additionally, we found that C10 in the water milieu can access the catalytic site of active monomeric PlaF, contributing to the competitive component of C10-mediated PlaF inhibition. Our study provides mechanistic insights into how medium-chain FFA may regulate the activity of PlaF, a potential bacterial drug target.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
MD simulation data for: "Molecular Mechanisms Underlying Medium-Chain Free Fatty Acid-regulated Activity of the Phospholipase PlaF from Pseudomonas aeruginosa"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Simulation data for "Substrate access mechanism in a novel membrane-bound phospholipase A of Pseudomonas aeruginosa concordant with specificity and regioselectivity"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
PlaF is a cytoplasmic membrane-bound phospholipase A1 from Pseudomonas aeruginosa that alters the membrane glycerophospholipid (GPL) composition and fosters the virulence of this human pathogen. PlaF activity is regulated by a dimer-to-monomer transition followed by tilting of the monomer in the membrane. However, how substrates reach the active site and how the characteristics of the active site tunnels determine the activity, specificity, and regioselectivity of PlaF for natural GPL substrates has remained elusive. Here, we combined unbiased and biased all-atom molecular dynamics (MD) simulations and configurational free energy computations to identify access pathways of GPL substrates to the catalytic center of PlaF. Our results map out a distinct tunnel through which substrates access the catalytic center. PlaF variants with bulky tryptophan residues in this tunnel revealed decreased catalysis rates due to tunnel blockage. The MD simulations suggest that GPLs preferably enter the active site with the sn-1 acyl chain first, which agrees with the experimentally demonstrated PLA1 activity of PlaF. We propose that the acyl chain-length specificity of PlaF is determined by the structural features of the access tunnel, which results in favorable free energy of binding of medium-chain GPLs. The suggested egress route conveys fatty acid products to the dimerization interface and, thus, contributes to understanding the product feedback regulation of PlaF by fatty acid-triggered dimerization. These findings open up opportunities for developing potential PlaF inhibitors, which may act as antibiotics against P. aeruginosa.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Simulation data for "Substrate access mechanism in a novel membrane-bound phospholipase A of Pseudomonas aeruginosa concordant with specificity and regioselectivity"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Overcoming bottlenecks for microbial production of the low-caloric sweetener D-allulose from D-glucose by evolutionary engineering

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description[].value
This is molecular dynamics simulation data for the publication:
Overcoming bottlenecks for microbial production of the low-caloric sweetener D-allulose from D-glucose by evolutionary engineering
Alexander Lehnert, Rocco Gentile, Claudia Tahiraj, Astrid Wirtz, Meike Baumgart, Tino Polen, Holger Gohlke, Michael Bott

# Directory Structure

NOTE: to decompress the files:
        1. identify the specific (sub)archive
        2. tar -xvf filename.tar.gz

# Archives iolt1_06 and iolt1_09 are splited in iolt1_xx_(1,2,3,4,5) chunks. To regenerate the whole former archive before decompressing:
        1. cat iolt1_06_wt_production_01.tar.gz iolt1_06_wt_production_02.tar.gz iolt1_06_wt_production_03.tar.gz iolt1_06_wt_production_04.tar.gz iolt1_06_wt_production_05.tar.gz > iolt1_06_wt_production.tar.gz
        2. do the same for iolt1_09_g87s_t351p_production.tar.gz

```
research_data_ncomm_2026
├── iolt1_01_model_generation
│   ├── inw_occ
│   ├── inw_open
│   ├── out_occ
│   └── out_open
├── iolt1_02_wt_preparation_thermalization
│   ├── inward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_open
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── mini
│   │   └── p-memgen
│   └── outward_open
│       ├── equi
│       │   ├── rep1
│       │   ├── rep2
│       │   ├── rep3
│       │   ├── rep4
│       │   └── rep5
│       ├── mini
│       └── p-memgen
├── iolt1_03_g87s_preparation_thermalization
│   ├── inward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   ├── molecules
│   │   │   └── p-memgen
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_open
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   └── outward_open
│       ├── equi
│       │   ├── rep1
│       │   ├── rep2
│       │   ├── rep3
│       │   ├── rep4
│       │   └── rep5
│       ├── foldx
│       │   └── molecules
│       ├── mini
│       └── p-memgen
├── iolt1_04_t351p_preparation_thermalization
│   ├── inward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_open
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   └── outward_open
│       ├── equi
│       │   ├── rep1
│       │   ├── rep2
│       │   ├── rep3
│       │   ├── rep4
│       │   └── rep5
│       ├── foldx
│       │   └── molecules
│       ├── mini
│       └── p-memgen
├── iolt1_05_g87s_t351p_preparation_thermalization
│   ├── inward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── inward_open
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bff
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   ├── outward_occluded_bgp
│   │   ├── equi
│   │   │   ├── rep1
│   │   │   ├── rep2
│   │   │   ├── rep3
│   │   │   ├── rep4
│   │   │   └── rep5
│   │   ├── foldx
│   │   │   └── molecules
│   │   ├── mini
│   │   └── p-memgen
│   └── outward_open
│       ├── equi
│       │   ├── rep1
│       │   ├── rep2
│       │   ├── rep3
│       │   ├── rep4
│       │   └── rep5
│       ├── foldx
│       │   └── molecules
│       ├── mini
│       └── p-memgen
├── iolt1_06_wt_production
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_open
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_open
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_07_g87s_production
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_open
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_open
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_08_t351p_production
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_open
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_open
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_09_g87s_t351p_production
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_open
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_open
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_10_wt_CNA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── WT
│   │       ├── modified_pdbs
│   │       ├── renumbered_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── WT
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── WT
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── WT
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── WT
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── WT
│   │       ├── renumbered_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── inward_open
│   │   ├── rep1
│   │   │   ├── WT
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── WT
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── WT
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── WT
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── WT
│   │       └── single_pdbs
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── WT
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── WT
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── WT1
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── WT2
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── WT3
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── WT4
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── WT5
│   │       └── single_pdbs
│   └── outward_open
│       ├── rep1
│       │   ├── WT1
│       │   └── single_pdbs
│       ├── rep2
│       │   ├── WT2
│       │   └── single_pdbs
│       ├── rep3
│       │   ├── WT3
│       │   └── single_pdbs
│       ├── rep4
│       │   ├── WT4
│       │   └── single_pdbs
│       └── rep5
│           ├── WT5
│           └── single_pdbs
├── iolt1_11_g87s_CNA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── S87
│   │       ├── modified_pdbs
│   │       ├── renumbered_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── S87
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87
│   │       ├── renumbered_pdbs
│   │       └── single_pdbs
│   ├── inward_open
│   │   ├── rep1
│   │   │   ├── S87
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87
│   │       └── single_pdbs
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── S871
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S872
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S873
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S874
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S875
│   │       └── single_pdbs
│   └── outward_open
│       ├── rep1
│       │   ├── S871
│       │   └── single_pdbs
│       ├── rep2
│       │   ├── S872
│       │   └── single_pdbs
│       ├── rep3
│       │   ├── S873
│       │   └── single_pdbs
│       ├── rep4
│       │   ├── S874
│       │   └── single_pdbs
│       └── rep5
│           ├── S875
│           └── single_pdbs
├── iolt1_12_t351p_CNA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── P351
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── P351
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── P351
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── P351
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── P351
│   │   │   ├── renumbered_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── P351
│   │       ├── renumbered_pdbs
│   │       └── single_pdbs
│   ├── inward_open
│   │   ├── rep1
│   │   │   ├── P351
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── P351
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── P351
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── P351
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── P351
│   │       └── single_pdbs
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── P351
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── P3511
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── P3512
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── P3513
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── P3514
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── P3515
│   │       └── single_pdbs
│   └── outward_open
│       ├── rep1
│       │   ├── P3511
│       │   └── single_pdbs
│       ├── rep2
│       │   ├── P3512
│       │   └── single_pdbs
│       ├── rep3
│       │   ├── P3513
│       │   └── single_pdbs
│       ├── rep4
│       │   ├── P3514
│       │   └── single_pdbs
│       └── rep5
│           ├── P3515
│           └── single_pdbs
├── iolt1_13_g87s_t351p_CNA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87_P351
│   │       ├── cut_pdbs
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── S87_P351
│   │   │   ├── cut_pdbs
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── S87_P351
│   │       ├── cut_pdbs
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── inward_open
│   │   ├── rep1
│   │   │   ├── S87_P351
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87_P351
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87_P351
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87_P351
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87_P351
│   │       └── single_pdbs
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   │   ├── S87_P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep2
│   │   │   ├── S87_P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep3
│   │   │   ├── S87_P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   ├── rep4
│   │   │   ├── S87_P351
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   │       └── renumbered_pdbs
│   │   └── rep5
│   │       ├── S87_P351
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   │           └── renumbered_pdbs
│   ├── outward_occluded_bgp
│   │   ├── rep1
│   │   │   ├── S87_P3511
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep2
│   │   │   ├── S87_P3512
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep3
│   │   │   ├── S87_P3513
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   ├── rep4
│   │   │   ├── S87_P3514
│   │   │   ├── modified_pdbs
│   │   │   └── single_pdbs
│   │   └── rep5
│   │       ├── S87_P3515
│   │       ├── modified_pdbs
│   │       └── single_pdbs
│   └── outward_open
│       ├── rep1
│       │   ├── S87_P3511
│       │   └── single_pdbs
│       ├── rep2
│       │   ├── S87_P3512
│       │   └── single_pdbs
│       ├── rep3
│       │   ├── S87_P3513
│       │   └── single_pdbs
│       ├── rep4
│       │   ├── S87_P3514
│       │   └── single_pdbs
│       └── rep5
│           ├── S87_P3515
│           └── single_pdbs
├── iolt1_14_wt_MM_PBSA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_occluded_bgp
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_15_g87s_MM_PBSA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_occluded_bgp
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_16_t351p_MM_PBSA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_occluded_bgp
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── iolt1_17_g87s_t351p_MM_PBSA
│   ├── inward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── inward_occluded_bgp
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── outward_occluded_bff
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   └── outward_occluded_bgp
│       ├── rep1
│       ├── rep2
│       ├── rep3
│       ├── rep4
│       └── rep5
├── ptss_01_model_generation
├── ptss_02_wt_apo_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── ptss_03_wt_bgp_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── ptss_04_wt_bff_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── ptss_05_wt_bgp_bff_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── ptss_06_wt_suc_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── ptss_07_a129g_apo_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── ptss_08_a129g_bgp_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── ptss_09_a129g_bff_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── ptss_10_a129g_bgp_bff_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── ptss_11_a129g_suc_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── ptss_12_wt_apo_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_13_wt_bgp_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_14_wt_bff_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_15_wt_bgp_bff_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_16_wt_suc_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_17_a129g_apo_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_18_a129g_bgp_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_19_a129g_bff_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_20_a129g_bgp_bff_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_21_a129g_suc_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── ptss_22_caver_analysis
│   ├── monomer1
│   │   ├── a129g
│   │   │   └── caver_out
│   │   │       ├── analysis
│   │   │       │   ├── bottleneck_heat_maps
│   │   │       │   ├── histograms
│   │   │       │   └── profile_heat_maps
│   │   │       │       ├── average_images
│   │   │       │       └── csv
│   │   │       │           └── average_csv
│   │   │       ├── data
│   │   │       │   ├── cluster_radii
│   │   │       │   ├── clusters
│   │   │       │   ├── clusters_timeless
│   │   │       │   └── tunnels
│   │   │       ├── pymol
│   │   │       │   └── modules
│   │   │       └── vmd
│   │   │           └── scripts
│   │   └── wt
│   │       └── caver_out
│   │           ├── analysis
│   │           │   ├── bottleneck_heat_maps
│   │           │   ├── histograms
│   │           │   └── profile_heat_maps
│   │           │       ├── average_images
│   │           │       └── csv
│   │           │           └── average_csv
│   │           ├── data
│   │           │   ├── cluster_radii
│   │           │   ├── clusters
│   │           │   ├── clusters_timeless
│   │           │   └── tunnels
│   │           ├── pymol
│   │           │   └── modules
│   │           └── vmd
│   │               └── scripts
│   └── monomer2
│       ├── a129g
│       │   └── caver_out
│       │       ├── analysis
│       │       │   ├── bottleneck_heat_maps
│       │       │   ├── histograms
│       │       │   └── profile_heat_maps
│       │       │       ├── average_images
│       │       │       └── csv
│       │       │           └── average_csv
│       │       ├── data
│       │       │   ├── cluster_radii
│       │       │   ├── clusters
│       │       │   ├── clusters_timeless
│       │       │   └── tunnels
│       │       ├── pymol
│       │       │   └── modules
│       │       └── vmd
│       │           └── scripts
│       └── wt
│           └── caver_out
│               ├── analysis
│               │   ├── bottleneck_heat_maps
│               │   ├── histograms
│               │   └── profile_heat_maps
│               │       ├── average_images
│               │       └── csv
│               │           └── average_csv
│               ├── data
│               │   ├── cluster_radii
│               │   ├── clusters
│               │   ├── clusters_timeless
│               │   └── tunnels
│               ├── pymol
│               │   └── modules
│               └── vmd
│                   └── scripts
├── ptss_23_MM_PBSA
│   ├── a129g_BFF_MM_PBSA
│   ├── a129g_BGP_BFF_MM_PBSA
│   ├── a129g_BGP_MM_PBSA
│   ├── a129g_SUC_MM_PBSA
│   ├── wt_BFF_MM_PBSA
│   ├── wt_BGP_BFF_MM_PBSA
│   ├── wt_BGP_MM_PBSA
│   └── wt_SUC_MM_PBSA
├── xyla_01_model_generation
├── xyla_02_wt_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── mini
│   └── p-memgen
├── xyla_03_w147s_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── xyla_04_g15a_w147s_preparation_thermalization
│   ├── equi
│   │   ├── rep1
│   │   ├── rep2
│   │   ├── rep3
│   │   ├── rep4
│   │   └── rep5
│   ├── foldx
│   │   └── molecules
│   ├── mini
│   └── p-memgen
├── xyla_05_wt_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── xyla_06_w147s_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
├── xyla_07_g15a_w147s_production
│   ├── rep1
│   ├── rep2
│   ├── rep3
│   ├── rep4
│   └── rep5
└── xyla_08_MM_PBSA
    ├── g15a_w147s_MM_PBSA
    ├── w147s_MM_PBSA
    └── wt_MM_PBSA
```

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
The low-calorie sugar D-allulose is a promising alternative to D-sucrose and high-fructose corn syrup, but its microbial production from D-glucose at mesophilic temperatures is limited by insufficient D-glucose isomerase (XylA) activity. Here, we overcome this bottleneck by evolving a Corynebacterium glutamicum selection strain whose growth strictly depends on XylA function. This strategy yielded a XylA variant with a nine-fold higher catalytic efficiency, sugar transporter variants (IolT1) with ten-fold increased activity for D-glucose and D-fructose, and hints for co-transport of these sugars by the D-sucrose transporter PtsS. Molecular dynamics simulations provided mechanistic explanations for the adaptive mutations. Combining the evolved enzymes with a suitable D-allulose 3-epimerase in a highly engineered chassis strain enabled whole-cell conversion of D-glucose to D-allulose with a 15% yield at 30 °C. This performance rivals high-temperature immobilized enzyme processes while avoiding enzyme purification and immobilization, offering an alternative for low-calorie sweetener production.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Overcoming bottlenecks for microbial production of the low-caloric sweetener D-allulose from D-glucose by evolutionary engineering

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Petersilie et al. 2024 - Supplementary Figure

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Brain organoids derived from human pluripotent stem cells are a promising tool for studying human
neurodevelopment and related disorders. Here, we generated long-term cultures of cortical brain
organoid slices (cBOS) grown at the air-liquid interphase from regionalized cortical organoids. We show that cBOS host mature neurons and astrocytes organized in complex architecture. Whole-cell patch clamp demonstrated subthreshold synaptic inputs and action potential firing of neurons. Spontaneous intracellular calcium signals turned into synchronous large-scale oscillations upon combined disinhibition of NMDA receptors and blocking of GABAA receptors. Brief metabolic inhibition to mimic transient energy restriction in the ischemic brain induced reversible intracellular calcium loading of cBOS. Moreover, metabolic inhibition induced a reversible decline in neuronal ATP as revealed by ATeam1.03YEMK. Overall, cBOS provide a powerful platform to assess morphological and functional aspects of human neural cells in intact minimal networks and to address the pathways that drive cellular damage during brain ischemia.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Petersilie et al. 2024 - Supplementary Figure

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title.alternative[].value
Cortical brain organoid slices (cBOS) for the study of human neural cells in minimal networks

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Molecular dynamics simulations data and analysis scripts used for Grx5 in the publication "Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
The files in this directory contain the molecular dynamics simulations data and analysis scripts for Grx5 used in the publication
"Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Molecular dynamics simulations data and analysis scripts used for Grx5 in the publication "Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Beteiligte Forschungsprojekte und deren FDM Anforderungen

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
An den drei Standorten gab es verschiedene Bedarfe der bestehenden (oder geplanten) Forschungsprojekte. In dieser Tabelle sind die wichtigsten Eckdaten der Projekte vermerkt.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Beteiligte Forschungsprojekte und deren FDM Anforderungen

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Intermediate stages in the origin of metabolism at a phosphorylating hydrothermal vent

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
The origin of life required the emergence of metabolism, an autocatalytic network of enzymatic reactions that synthesize amino acids, nucleotides and cofactors. At the origin of metabolism there were no enzymes—how did it start? Empirical studies addressing early metabolic evolution are lacking. Harnessing protein structures for metabolic enzymes, we identify intermediate states in primordial metabolic assembly. We show that enzymatic metabolism in the universal common ancestor was incomplete, undergoing final assembly independently in the lineages leading to Bacteria and Archaea. Native transition metals—Fe0, Co0, Ni0, Pd0—served as the catalytic forerunners of both enzymes and cofactors at metabolic origin while phosphite supplied energy, as it phosphorylates AMP to ADP and serine to phosphoserine using native metal catalysts in water. Phosphite and native metals occur in serpentinizing hydrothermal systems, identifying an energy-supplying, catalytic site of metabolic origin. Cofactors liberated nascent metabolism from native metal catalysts, engendering its autocatalytic state.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.sponsorship[].value
ERC grant 101018894 (WFM)
Volkswagen Foundation grant 96_742 (WFM, HT, JM)
Deutsche Forschungsgemeinschaft grant MA 1426/21-1 (WFM)
Deutsche Forschungsgemeinschaft grant TU 315/8–3 (HT)
Spanish Ministry of Science, Innovation and Universities ATRAE grant (HT)
ERC grant 101001752 (JM)
NZ Marsden Fund grant 23-UOC-003 (MS)

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Intermediate stages in the origin of metabolism at a phosphorylating hydrothermal vent

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title.alternative[].value
Metabolic network origin at a hydrothermal vent

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Brain organoids derived from human pluripotent stem cells are a promising tool for studying human
neurodevelopment and related disorders. Here, we generated long-term cultures of cortical brain
organoid slices (cBOS) grown at the air-liquid interphase from regionalized cortical organoids. We show that cBOS host mature neurons and astrocytes organized in complex architecture. Whole-cell patch clamp demonstrated subthreshold synaptic inputs and action potential firing of neurons. Spontaneous intracellular calcium signals turned into synchronous large-scale oscillations upon combined disinhibition of NMDA receptors and blocking of GABAA receptors. Brief metabolic inhibition to mimic transient energy restriction in the ischemic brain induced reversible intracellular calcium loading of cBOS. Moreover, metabolic inhibition induced a reversible decline in neuronal ATP as revealed by ATeam1.03YEMK. Overall, cBOS provide a powerful platform to assess morphological and functional aspects of human neural cells in intact minimal networks and to address the pathways that drive cellular damage during brain ischemia.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title.alternative[].value
Cortical brain organoid slices (cBOS) for the study of human neural cells in minimal networks

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Structural models of SFV Bet protein as SI for "Foamy Viruses, Bet, and APOBEC3 Restriction"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Domain boundaries within the sequence of the SFV-chimpanzee Bet protein sequence were predicted with TopDomain. 
The two domains were modeled using the ROBETTA webserver. 
For each domain, ROBETTA generated five models. The best model was chosen based on the lowest Cα atom RMSD 
between the generated models and the corresponding ab initio modeled domain of PFV Bet. 
This consensus approach was also validated by TopScore in that domains with the lowest RMSD also have the 
lowest TopScore compared to the other four models. 
For the N-terminal domain, the overall TopScore is 0.47 and for the C-terminal one 0.45, indicating a moderate quality of the models. 
In the N-terminal domain, the helical part of the structure has low local TopScores, indicating good quality, 
but the N-terminal loops high local TopScores, indicating low quality. 
In the C-terminal domain, the β-strands have low local TopScores, indicating good quality, 
but helices and loops from residues 358–403 have high local TopScores, indicating low quality.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Structural models of SFV Bet protein as SI for "Foamy Viruses, Bet, and APOBEC3 Restriction"

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.name
Table S2: Absorption spectra (in wavenumber) of anisole in ethyl acetate between 258K and 348K in steps of 5K. These data are available as Table S2.doc and Table S2.csv. The raw data (in nm) are available as Table 2.dat

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.description.abstract[].value
Absorption spectra (in wavenumber) of anisole in ethyl acetate between 258K
and 348K in steps of 5K.

# _embedded.searchResult._embedded.objects[]._embedded.indexableObject.metadata.dc.title[].value
Table S2: Absorption spectra (in wavenumber) of anisole in ethyl acetate between 258K and 348K in steps of 5K. These data are available as Table S2.doc and Table S2.csv. The raw data (in nm) are available as Table 2.dat