Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
利用辅助约束计算精确相对结合自由能的支架跃迁变换
期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.1c00214
Zou, Junjie; Li, Zhipeng; Liu, Shuai; Peng, Chunwang; Fang, Dong; Wan, Xiao; Lin, Zhixiong; Lee, Tai-Sung; Raleigh, Daniel P; Yang, Mingjun; Simmerling, Carlos