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

Da W. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

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
Volume119
Issue number7
DOIs
StatePublished - Aug 15 2003

Fingerprint

Fractionation
caps
fractionation
fragments
proteins
Molecules
Macromolecules
macromolecules
peptides
amino acids
molecules
Proteins
interactions
Amino Acids
Peptides
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy. / Zhang, Da W.; Zhang, John.

In: Journal of Chemical Physics, Vol. 119, No. 7, 15.08.2003, p. 3599-3605.

Research output: Contribution to journalArticle

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