Benchmark set inputs for absolute binding free energy calculations of fragment optimisations
收藏NIAID Data Ecosystem2026-03-13 收录
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资源简介：
Supplementary Information: "Evaluating the use of absolute binding free energy in the fragment optimization process" Provided here are the various scripts, input files, and results necessary to reproduce the outcomes of the above mentioned publication. Please see the provided README.md files for further information on the contents of this dataset.
创建时间：
2022-02-02
