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Input structures for MD simulations
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2023-10-06
相关数据集
Restriction of access to the central cavity is a major contributor to substrate selectivity in plant ABCG transporters
The input and main output files used for the paper "Restriction of access to the central cavity is a major contributor to substrate selectivity in plant ABCG transporters" are separated in the differe
Mendeley Data2024-05-10 更新60
The calculation of coulomb and Leonard-Jones potentials in the repetitive simulations.
Each value indicates the average energy for 20 ns MD simulation and given in kJ/mol.
Figshare2015-12-02 更新10
PDB - 2R56: Crystal Structure of a Recombinant IgE Fab Fragment in Complex with Bovine Beta-Lactoglobulin Allergen, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds
PDB - 2R56: Crystal Structure of a Recombinant IgE Fab Fragment in Complex with Bovine Beta-Lactoglobulin Allergen, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds 2024年8月7日 - Razvan C. Stan Datav
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Pub1-PRE experimental data.zip
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
Figshare2016-04-21 更新10
Molecular Dynamic Trajectory Of Magnesium Binding Wild Type For The Article "Ca 2+ Binding To F-Atp Synthase Β Subunit Triggers The Mitochondrial Permeability Transition"
ATP synthase molecular dynamics simulations files for wild type of the beta subunit binding magnesium: 50ns trajectory (ATPsynth_woh2o_Mg_wt.dcd) and corresponding psf file (ATPsynth_mg_wt.psf)
Zenodo2020-09-18 更新00
