We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that

NIAID Data Ecosystem50

OpenFE 2024 Industry Benchmarking Project, Results from jacs cdk2

自由能计算基准测试

药物-靶点结合亲和力预测

OpenFE 2024 Industry Benchmarking Project, Results from systems jacs set cdk2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/Industr

Zenodo2024-12-13 更新30

BiSim Tool: a binding simulation tool to aid and simplify ligand-binding assay design and development

配体结合位点设计

药物发现模拟

Supplementary information user manual Supplementary information on installation and running of the application

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