Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations

Lina Dong, Pengfei Li, Binju Wang

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Article numbere70093
JournalJournal of Computational Chemistry
Volume46
Issue number10
DOIs
StatePublished - Apr 15 2025

ASJC Scopus Subject Areas

  • General Chemistry
  • Computational Mathematics

Keywords

  • binding free energy
  • entropy
  • MM/GBSA
  • MM/PBSA
  • virtual screening

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