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Research and Evaluation of Allosteric Protein Specific Force Field Based on Deep Learning

NIAID Data Ecosystem2026-03-14 收录

蛋白质力场参数

变构蛋白模拟

数据链接：

https://zenodo.org/record/7260920 数据链接链接失效反馈

官方服务：

资源简介：

the trajectories of APSF force field

应用场景：

创建时间：

2023-01-21

蛋白质力场参数

色散相互作用计算

London dispersion is one of the fundamental interactions involved in protein folding and dynamics. The popular CHARMM36, Amber ff14sb, and OPLS-AA force fields represent these interactions through the

Figshare2018-06-22 更新90

Osmotic Pressure Simulations of Amino Acids and Peptides Highlight Potential Routes to Protein Force Field Parameterization

蛋白质力场参数

分子动力学模拟

Recent molecular dynamics (MD) simulations of proteins have suggested that common force fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt to determine the

Figshare2016-08-19 更新60

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

蛋白质力场参数

分子动力学验证

There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparametrize simulation force fields. Here we have investigated the ability of

Figshare2017-03-27 更新50

bd oxidase force field parameters

分子动力学模拟

蛋白质力场参数

Amber force field parameters for E. coli cytochrome bd oxidase (PDB: 6RKO)

NIAID Data Ecosystem70

H2_ff19SB_OPC.tar.bz2

分子动力学模拟

蛋白质力场参数

trajectories and weights for H2, ff19SB, OPC

DataCite Commons2024-06-22 更新60