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Entropy Calculation Scripts

NIAID Data Ecosystem2026-03-13 收录

分子动力学模拟

热力学性质计算

数据链接：

https://doi.org/10.7910/DVN/PBKWAO 数据链接链接失效反馈

官方服务：

资源简介：

This set of scripts is based on the 2PT scheme to calculate entropy of water from MD simulations. Read the citation for more details.

应用场景：

创建时间：

2022-08-29

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