Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules

X. H. Chen, D. W. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

A continuation of recent studies of the MFCC method for full quantum mechanical computation of the protein-molecule interaction energy when applied to peptides or proteins that have disulfide bonds is presented. The application of the MFCC method in this case requires one to cut the disulfide bond and insert pairs of conjugated molecular caps at the cuts. The cutting of disulfide bond will create peptide fragments with three capped ends. Either the MeS- or HS- cap used at the cut of the S-S bond is found to give excellent results at various levels of ab initio methods.

Original languageEnglish (US)
Pages (from-to)839-844
Number of pages6
JournalJournal of Chemical Physics
Volume120
Issue number2
DOIs
StatePublished - Jan 8 2004

Fingerprint

disulfides
Fractionation
fractionation
Disulfides
peptides
caps
Peptides
Molecules
proteins
molecules
Peptide Fragments
interactions
inserts
energy
Proteins
fragments

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules. / Chen, X. H.; Zhang, D. W.; Zhang, John.

In: Journal of Chemical Physics, Vol. 120, No. 2, 08.01.2004, p. 839-844.

Research output: Contribution to journalArticle

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