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VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.

Ercheng WangWeitao FuDejun JiangHuiyong SunJunmei WangXujun ZhangGaoqi WengHui LiuPeng TaoTingjun Hou
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • improved accuracy
  • machine learning
  • objective function
  • prior knowledge
  • probabilistic model