FEP benchmarking set
收藏Figshare2018-11-19 更新2026-04-08 收录
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https://figshare.com/articles/Untitled_Item/6799001/3
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资源简介：
Benchmarking set for alchemical relative binding free energy calculations. The data includes structures for 10 congeneric ligand-pairs bound to their receptor. The benchmarking set is challenging since 6 out of the 10 ligand modifications occur in buried pockets, where the solvent cannot equilibrate well with bulk in short timescales. <br>Furthermore, input file for the Desmond LigandFEP module are contained.<br>
创建时间：
2018-11-19
