Relative Free-Energy Calculations for Scaffold Hopping-Type Transformations with an Automated RE-EDS Sampling Procedure
Journal of Computer-Aided Molecular Design（2022）
关键词
Molecular dynamics,Free energy calculation,Protein-ligand binding,Replica exchange,Enveloping distribution sampling
AI 理解论文
溯源树
样例
生成溯源树，研究论文发展脉络
Chat Paper
正在生成论文摘要