MD simulation files

Figshare2024-10-28 更新2026-04-28 收录

分子动力学模拟

轨迹分析

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

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

Pub1-PRE experimental data.zip

蛋白质结构解析

分子动力学模拟

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

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