2026-10-14T16:55:09Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33965158 2026-09-23T03:36:10Z category_25195 category_24169 category_25180 item_type_3 month_year_09_2026

ENM_BD_data Domenico Scaramozzino (20659196) Proteins and peptides Structural biology (incl. macromolecular modelling) Biomolecular modelling and design Coarse-Grained Elastic Network Models Brownian dynamics simulation methods Protein Conformational Change <p dir="ltr">This folder contains data on Elastic Network Model (ENM) Brownian Dynamics (BD) simulations. Specifically:</p><ul><li>Full conformational ensembles of 1,938 proteins from the ATLAS-MD dataset generated with BD, using ANM, edENM and edENM_mod</li><li>Full conformational ensembles of 6,704 proteins from the NMR dataset generated with BD using edENM_mod</li><li>Files that assess the sampling of ENM-BD, ATLAS-MD and NMR ensembles in terms of maximum RMSD</li><li>Files that assess performance of the ENM-BD to capture ATLAS-MD and NMR ensembles (RMSF PCC, Omax, RMSIP)</li><li>Files that assess the stereochemical quality of the generated conformations (reconstructed with cg2all and atomistic quality assessed with MolProbity)</li></ul><p></p> 2026-09-23T03:36:10Z Dataset Dataset 10.6084/m9.figshare.33965158.v2 https://figshare.com/articles/dataset/ENM_BD_data/33965158 CC BY 4.0