The input file and benchmark test results of combined structure free energy perturbation (CS-FEP)
收藏DataCite Commons2025-04-27 更新2025-05-18 收录
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https://www.scidb.cn/detail?dataSetId=c57ff5de7d75480696d7fc1b3a61eb07
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资源简介：
The topological and coordinate files, the MD simulation control file and benchmark test results for the CS-FEP calculation, including the targets of bace, CDK2, jnk1, MCL1, p38, ptp1b, thrombin and tyk2.
提供机构：
Science Data Bank
创建时间：
2022-12-26
