首页/数据集/atom type file

atom type file

Dryad2017-01-01 更新2026-04-13 收录

分子动力学模拟

力场参数化

数据链接：

http://datadryad.org/resource/doi:10.5061/dryad.ck3dh/14 数据链接链接失效反馈

官方服务：

资源简介：

aminoacids.atp in GROMACS format for modified AMBER99SB-ILDN parameters to describe acylenzymes.

应用场景：

创建时间：

2017-01-01

蛋白质转运

分子动力学模拟

The input and main output files used for the paper "Restriction of access to the central cavity is a major contributor to substrate selectivity in plant ABCG transporters" are separated in the differe

Mendeley Data2024-05-10 更新60

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

empty_60SDS_micelle_CHARMM36_OPC_10fsSF_293K_replica1

分子动力学模拟

胶束体系建模

empty_60SDS_micelle_CHARMM36_OPC_10fsSF_293K_replica1

Zenodo2024-01-16 更新00

WibBondIndexData.zip

分子结构预测

力场参数化

This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order

NIAID Data Ecosystem10

The calculation of coulomb and Leonard-Jones potentials in the repetitive simulations.

分子动力学模拟

势能计算

Each value indicates the average energy for 20 ns MD simulation and given in kJ/mol.

Figshare2015-12-02 更新10