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Nonequilibrium Dynamics Simulations of Nitric Oxide Release: Comparative Study of Nitrophorin and Myoglobin
Nitrophorin 4 (NP4) is a heme protein that reversibly binds nitric oxide (NO), with release rates modulated by pH change. High-resolution structures of NP4 revealed that pH changes and NO binding indu
NIAID Data Ecosystem60
empty_60SDS_micelle_CHARMM36_OPC_10fsSF_293K_replica1
empty_60SDS_micelle_CHARMM36_OPC_10fsSF_293K_replica1
Zenodo2024-01-16 更新00
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
Harvard Dataverse00
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
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
