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Azobenzene training set for MS-ANI, json file compatible with MLAtom.

NIAID Data Ecosystem2026-05-02 收录

数据链接：

https://figshare.com/articles/dataset/Azobenzene_training_set_for_MS-ANI_json_file_compatible_with_MLAtom_/27024196 数据链接链接失效反馈

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资源简介：

Training set for the MS-ANI model predicting azobenzene NAMD.

应用场景：

创建时间：

2024-09-18

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: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1

西尼罗病毒NS1-抗体复合物

分子动力学模拟

PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1. PDBs obtained at every 50 ns.

NIAID Data Ecosystem00

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

Azobenzene training set for MS-ANI, json file compatible with MLAtom.

资源简介：

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