Rawmolecular dynamics data of GL-PS

Figshare2025-04-01 更新2026-04-28 收录

分子动力学模拟

药物-蛋白质相互作用

数据链接：

https://figshare.com/articles/dataset/Rawmolecular_dynamics_data_of_GL-PS/28704587 数据链接链接失效反馈

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资源简介：

Molecular docking validated the binding interactions of Gl-PS components with key proteins, while molecular dynamics simulations assessed the stability of these interactions.

创建时间：

2025-04-01

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

The binding energy scores of methadone, levomethadone, and dextromethadone to the selected cavity/binding pocket containing SNPs as contact residues. F513F, Y652Y, and R784 are wild-type, while W784 is a mutant due to the substitution of Arg (R) to Trp (W) at position 784. ** indicates drug binding at the polymorphism site within contact residues.

药物-蛋白质相互作用

基因多态性药效预测

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

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

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