Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy

Da W. Zhang, J. Z.H. Zhang

Research output: Contribution to journalArticle


A study was performed on a scheme to calculate fully quantum mechanical interaction energy which involved a macromolecule like protein. The protein was decomposed into individual amino acid-based fragments, and the fragments were treated with proper molecular caps. It was demonstrated that the molecular fractionation with conjugate caps (MFCC) method could give excellent ab initio interaction energies as compared to the exact treatment in which the whole peptides were included in the calculation.

Original languageEnglish (US)
Pages (from-to)3599-3605
Number of pages7
JournalJournal of Chemical Physics
Issue number7
StatePublished - Aug 15 2003


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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