Simulation input

NIAID Data Ecosystem2026-05-02 收录

分子动力学模拟

生物分子计算

数据链接：

https://figshare.com/articles/dataset/Simulation_input/27225249 数据链接链接失效反馈

官方服务：

资源简介：

This project contains input files for SMD simulations for GerAB. For further detail, pelase check readme file.

创建时间：

2024-10-14

Nonequilibrium Dynamics Simulations of Nitric Oxide Release: Comparative Study of Nitrophorin and Myoglobin

分子动力学模拟

血红蛋白功能

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

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