FEP benchmarking set
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https://figshare.com/articles/Untitled_Item/6799001
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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>
提供机构：
figshare
创建时间：
2018-07-10
