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Chignolin MD traj

Figshare2025-10-25 更新2026-04-28 收录

分子动力学模拟

蛋白构象分析

数据链接：

https://figshare.com/articles/dataset/Chignolin_MD_traj/30444215 数据链接链接失效反馈

官方服务：

资源简介：

Chignolin MD traj using amber FF with OpenMM engine and transfer to pyg.Data format

应用场景：

创建时间：

2025-10-25

光控超分子化学

分子动力学模拟

This data contains the geometries, energies, frequency, solvent, and PES scan calculations. The files are compressed as tarballs.MD.tar.gz and warehouse.tar.gz contain preliminary data and test calcul

NIAID Data Ecosystem50

PDB - 5TLJ: CD27 in complex with M2177 antibody and M2191 antibody - (311K, 38°C, 50 ns): RMSD, SASA, RMSF, Rg, H-bonds. Random seed #2

抗体-抗原复合物动力学

分子动力学模拟

PDB - 5TLJ: CD27 in complex with M2177 antibody and M2191 antibody - (311K, 38°C, 50 ns): RMSD, SASA, RMSF, Rg, H-bonds. Random seed #2

NIAID Data Ecosystem20

Molecular dynamics trajectories of pYEEI:SH2 recognition, unbiased, at all-atom resolution.

蛋白质-配体结合

分子动力学模拟

Set of 772 all-atom trajectories simulated from an unbound (apo) configuration of the human p56 -lck tyrosine kinase SH2 domain with its high-specificity phosphopeptide recognition substrate pYEEI

NIAID Data Ecosystem10

B-DNA MD Traj

分子动力学模拟

DNA结构与结合

B-DNA (1BNA) MD Traj With AMBER topology file and NetCDF trajectories.

Zenodo2022-10-12 更新20

RMSD data sheet for viral protein molecular dynamics.

蛋白质分子模拟

蛋白构象分析

(RAR)

NIAID Data Ecosystem20