free_energy_files

Figshare2023-03-06 更新2026-04-28 收录

自由能计算

蛋白质复合物模拟

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https://figshare.com/articles/dataset/free_energy_files/22217674 数据链接链接失效反馈

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资源简介：

these files contain the metadynamics protocol and associated free energy results, along with the initial and final protein complex structures.

创建时间：

2023-03-06

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

理论计算化学

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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

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力场优化

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

蛋白质力场优化

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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

WangLandau_N1000_transmission0.5_alpha1.dat

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统计物理模拟

:unav

DataCite Commons2023-06-22 更新70

A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods

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计算化学基准测试

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

free_energy_files

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