w_B_gs.gjf

Name: w_B_gs.gjf
Creator: Mackenzie, Tristan
Published: 2021-12-15T00:00:00+08:00

Figshare2021-12-15 更新2026-04-08 收录

蛋白质工程计算

分子动力学模拟

数据链接：

https://figshare.com/articles/dataset/w_B_gs_gjf/17206826/1 数据链接链接失效反馈

官方服务：

资源简介：

GFP B Ground State minimumONIOM(wB97XD/6-311+g(2d,p):AMBER)-EE / ONIOM(wB97XD/6-31g(d):AMBER)-EE

提供机构：

Mackenzie, Tristan

创建时间：

2021-12-15

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

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

The input files used for MD simulation of the protein-ligand complexes.

分子动力学模拟

蛋白质-配体相互作用

The input files used for MD simulation of the protein-ligand complexes.

NIAID Data Ecosystem00

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

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

w_B_gs.gjf

资源简介：

相关数据集