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Comparison of energy components, as calculated by CHARMM and OpenMM.
Comparison of energy components, as calculated by CHARMM and OpenMM.
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B-DNA MD Traj
B-DNA (1BNA) MD Traj With AMBER topology file and NetCDF trajectories.
Zenodo2022-10-12 更新20
Molecular dynamics trajectories of pYEEI:SH2 recognition, unbiased, at all-atom resolution.
Set of 772 all-atom trajectories simulated from an unbound (apo) configuration of the human p56 -lck tyrosine kinase SH2 domain with its high-specificity phosphopeptide recognition substrate pYEEI
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WaSiMap - Test Data
WaSiMAP - MD Test Data This repository contains the MD test data for the WaSiMap (Water Site Mining and Analysis Pipeline) software, consisting of two datasets. Dataset I has three MD simulations of
Zenodo2026-08-06 更新30
PDB - 5TLJ: CD27 in complex with M2177 antibody and M2191 antibody - (311K, 38°C, 50 ns): RMSD, SASA, RMSF, Rg, H-bonds. Random seed #2
PDB - 5TLJ: CD27 in complex with M2177 antibody and M2191 antibody - (311K, 38°C, 50 ns): RMSD, SASA, RMSF, Rg, H-bonds. Random seed #2
NIAID Data Ecosystem20
