Nutschel, ChristinaPfleger, ChristopherDittrich, JonasGohlke, Holger2023-01-242023-01-242023-01https://researchdata.hhu.de/handle/123456789/13110.25838/d5p-42The dataset contains: I. 3D structural models of esterases generated by a AlphaFold2-based workflow of ColabFold, II. predicted catalytic triads of esterases and their substrate accessibilities analyzed by CAVER 3.0.3 PyMOL Plugin, III. input and output files for molecular dynamics (MD) simulations performed by Amber21, and, IV. Tp-values of esterases predicted by Constraint Network Analysis (CNA). We added template scripts and a readme file for further explanations.enAttribution-NonCommercial-NoDerivs 3.0 United StatesProtein structure modelMD simulationsConstraint Network AnalysisEsterasesDataset