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Comparison of methods for bulk automated simulation of glycosidic bond conformations - MD trajectory data

NIAID Data Ecosystem2026-03-12 收录

糖苷键构象分析

分子动力学模拟

数据链接：

https://zenodo.org/record/4050511 数据链接链接失效反馈

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资源简介：

MD trajectories (supplementary data for the article)

应用场景：

创建时间：

2020-09-26

化学反应机理计算

分子动力学模拟

The intrinsic reaction coordinate for the reaction between hydroxide anion and 1-methyl-1-nitroso urea in water is depicted. The calculation should be regarded as preliminary since, a counter ion is

NIAID Data Ecosystem30

Substrate binding and inhibition mechanism of norepinephrine transporter

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

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

Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.

蛋白质-配体对接模拟

分子动力学模拟

Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.

NIAID Data Ecosystem20

Pub1-PRE experimental data.zip

蛋白质结构解析

分子动力学模拟

Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan

Figshare2016-04-21 更新10

Comparison of methods for bulk automated simulation of glycosidic bond conformations - MD trajectory data

资源简介：

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