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

Name: Azobenzene training set for MS-ANI, json file compatible with MLAtom.
Creator: Martyka, Mikołaj
Published: 2024-09-18T00:00:00+08:00

Figshare2024-09-18 更新2026-04-08 收录

分子动力学模拟

光化学反应预测

数据链接：

https://figshare.com/articles/dataset/Azobenzene_training_set_for_MS-ANI_json_file_compatible_with_MLAtom_/27024196/1 数据链接链接失效反馈

官方服务：

资源简介：

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

应用场景：

提供机构：

Martyka, Mikołaj

创建时间：

2024-09-18

分子动力学模拟

血红蛋白功能

Nitrophorin 4 (NP4) is a heme protein that reversibly binds nitric oxide (NO), with release rates modulated by pH change. High-resolution structures of NP4 revealed that pH changes and NO binding indu

NIAID Data Ecosystem40

Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation

多肽溶剂化

分子动力学模拟

We study the initial steps of the interaction of water molecules with two unsolvated peptides: Ac-Ala5-LysH+ and Ac-Ala8-LysH+. Each peptide has two primary candidate sites for water adsorption near t

Figshare2015-12-16 更新10

Molecular Dynamics (MD) Simulation Data: Taurocholic Acid Transportation by OSTα/OSTβ

胆汁酸转运

分子动力学模拟

Human OSTα/OSTβ is a vital bile acid (BA) transporter. This study elucidated its structure and transport mechanism using cryo-EM and molecular dynamics.Cryo-EM revealed OSTα/OSTβ as a novel "dimer of

DataCite Commons2025-11-11 更新00

MD simulations from Jephthah et al., 2021

分子动力学模拟

肽构象分析

Simulations analyzed in: Jephthah, Stéphanie, et al. ‘Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity’. Journal of Chemical Theory and Computation, vol

NIAID Data Ecosystem40

Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”

分子动力学模拟

化学反应机理

These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and ener

Harvard Dataverse2020-06-08 更新10

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

资源简介：

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