数据链接:
官方服务:
资源简介:
https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
应用场景:
创建时间:
2025-03-28
相关数据集
Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
Software illustrating the algorithms outlined in the following publication: Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble A. Poursaeidesfahani, A. Torres-Knoop,
DataCite Commons2021-10-31 更新100
Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., “l
Figshare2018-11-15 更新60
Force Field Benchmark of Amino Acids. 3. Hydration with Scaled Lennard-Jones Interactions
Classical protein force fields were reported with too weak protein–water interactions relative to protein–protein interactions, leading to more compact structures and artificial protein aggregation. H
Figshare2021-06-29 更新30
A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods
There is a significant need for improved tools to validate thermophysical quantities computed via molecular simulation. In this paper we present the initial version of a benchmark set of testing metho
Figshare2016-02-22 更新40



