Dry Simulation Trajectories for 10.26434/chemrxiv-2024-nd20j-v2

NIAID Data Ecosystem2026-05-02 收录

分子动力学模拟

化学模拟轨迹

数据链接：

https://zenodo.org/record/14886708 数据链接链接失效反馈

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资源简介：

Set of simulation trajectories without solvent, which were used for the data analysis in 10.26434/chemrxiv-2024-nd20j-v2

创建时间：

2025-02-18

1-Methyl-1-Nitroso Urea Reaction with Hydroxide Anion Intrinsic Reaction Coordinate

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

Prediction of molecular interaction of Phosphodiesterase 10A inhibition by natural compounds: insights from structure-based screening and molecular dynamics simulations

PDE10A抑制剂虚拟筛选

分子动力学模拟

Phosphodiesterase 10 A (PDE10A) is an enzyme that regulates cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) levels in the brain, particularly in the striatum, which pla

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

Dry Simulation Trajectories for 10.26434/chemrxiv-2024-nd20j-v2

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