首页/数据集/Comparison of energy components, as calculated by CHARMM and OpenMM.

Comparison of energy components, as calculated by CHARMM and OpenMM.

NIAID Data Ecosystem2026-03-10 收录

数据链接：

https://figshare.com/articles/dataset/Comparison_of_energy_components_as_calculated_by_CHARMM_and_OpenMM_/5247952 数据链接链接失效反馈

官方服务：

资源简介：

Comparison of energy components, as calculated by CHARMM and OpenMM.

应用场景：

创建时间：

2017-08-09

相关数据集

Table5.csv

抗菌肽理性设计

分子动力学模拟

Antimicrobial peptides (AMPs) are gaining attention as substitutes for antibiotics in order to combat the risk posed by multi-drug resistant pathogens. Several research groups are engaged in design of

NIAID Data Ecosystem40

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

PDB: 2XWT, Crystal structure of TSH receptor in complex with human mAb autoantibody K1-70 (310K, 37°C, 400 ns): random seed #3 - RMSD, SASA, RMSF, Rg, H-bonds

抗体-受体相互作用

分子动力学模拟

PDB: 2XWT, Crystal structure of TSH receptor in complex with human mAb autoantibody K1-70 (310K, 37°C, 400 ns): random seed #3 - RMSD, SASA, RMSF, Rg, H-bonds

NIAID Data Ecosystem00

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