首页/数据集/Raw data molecular dynamics and alphafold (Lemaire et al)

Raw data molecular dynamics and alphafold (Lemaire et al)

NIAID Data Ecosystem2026-05-02 收录

分子动力学模拟

蛋白质结构预测

数据链接：

https://zenodo.org/record/11283058 数据链接链接失效反馈

官方服务：

资源简介：

Raw data molecular dynamics and alphafold for manuscript NCOMMS-24-29370

应用场景：

创建时间：

2024-05-24

分子动力学模拟

神经递质转运蛋白抑制剂

MD simulations was performed to validate the stability of the docking pose of radafaxine. The solvated MD system of NET complexed with radafaxine was constructed. Protonation states of residues were a

Figshare2024-08-15 更新10

ParM from plasmid R1 APO form

ParM蛋白结构

分子动力学模拟

ParM from plasmid R1 APO form

NIAID Data Ecosystem00

PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1

西尼罗病毒NS1-抗体复合物

分子动力学模拟

PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1. PDBs obtained at every 50 ns.

NIAID Data Ecosystem00

Pressure control using stochastic cell rescaling - dataset

分子动力学模拟

压力控制算法

Supporting data related to manuscript "Pressure control using stochastic cell rescaling"

Zenodo2021-12-05 更新10

PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds

抗原-抗体相互作用

分子动力学模拟

PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds

Harvard Dataverse2024-08-09 更新00