a-Synuclein short MD simulations:homo-A53T

NIAID Data Ecosystem2026-03-10 收录

分子动力学模拟

α-突触核蛋白

数据链接：

https://figshare.com/articles/dataset/a-Synuclein_short_MD_simulations_homo-A53T/7007552 数据链接链接失效反馈

官方服务：

资源简介：

Short molecular dynamics simulations of a-Synuclein amyloids, homo-A53T

创建时间：

2018-08-25

Dynamic Mechanism of Peptide Agonist Binding in CXCR4 Chemokine Receptor

分子动力学模拟

肽激动剂结合

Using the recently published computational model of the CXCR4-CXCL12 complex(Ngo et al., 2020), we investigate binding mechanisms of the super and partial peptide agonists (ASLW and RSVM) in the CXCR4

DataCite Commons2022-01-14 更新30

PDB: 2XWT, Crystal structure of TSH receptor in complex with human mAb autoantibody K1-70 (311K, 38°C, 400 ns): random seed #2

蛋白-抗体相互作用

分子动力学模拟

2XWT, Crystal structure of TSH receptor in complex with human mAb autoantibody K1-70 (311K, 38°C, 400 ns): random seed #2. Contains PDBs obtained every 50 ns and free binding energy calculations.

NIAID Data Ecosystem00

Average times between folding-unfolding transitions in different confinements for investigated knotted (MJ0366, MJ036_CC, VirC2, DndE), and unknotted (AvtR) proteins.

蛋白质折叠与解折叠动力学

分子动力学模拟

Times are given in simulation steps and divided by 106.

Figshare2017-05-11 更新00

MD trajetories for μOR,NOPR,κOR and δOR bound with Cebranopadol

分子动力学模拟

阿片受体药物结合

We have uploaded the stripped MD trajetories aligned to the first frame based on Cα atoms of the receptor backbone for μOR,NOPR,κOR and δOR, bound with Cebranopadol, along with the .inpcrd and .prmtop

Zenodo2026-04-12 更新10

PDB - 7D4B: Crystal structure of 4-1BB in complex with a VHH, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds

蛋白质-抗体复合物动力学

分子动力学模拟

PDB - 7D4B: Crystal structure of 4-1BB in complex with a VHH, (313K, 40°C, 100 ns): RMSD, SASA, RMSF, Rg, H-bonds

NIAID Data Ecosystem00