MD simulation files

NIAID Data Ecosystem2026-05-02 收录

分子动力学模拟

计算化学

数据链接：

https://figshare.com/articles/dataset/MD_simulation_files/27312147 数据链接链接失效反馈

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资源简介：

Trajectory files for the MD simulations in this study. Caution - the zip file contains 17GB of data

创建时间：

2024-10-28

Restriction of access to the central cavity is a major contributor to substrate selectivity in plant ABCG transporters

蛋白质转运

分子动力学模拟

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

empty_60SDS_micelle_CHARMM36_OPC_10fsSF_293K_replica1

分子动力学模拟

胶束体系建模

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

蛋白质结构解析

分子动力学模拟

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.

分子动力学模拟

势能计算

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"

分子动力学模拟

ATP合成酶功能机制

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

MD simulation files

资源简介：

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