Mixed quantum-classical study of energy transfer in a Na+ collision with a peptide

Ming L. Wang, J. Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

A mixed quantum-classical approach was implemented to study collision energy transfer between Na+ and torsional modes of a GLY-ALA dipeptide. The translational motion of the sodium was treated classically while the internal torsional modes of the peptide were treated quantum mechanically. The AMBER force field was employed throughout the dynamics calculation. The resultant data were analyzed in detail.

Original languageEnglish (US)
Pages (from-to)7846-7856
Number of pages11
JournalJournal of Chemical Physics
Volume118
Issue number17
DOIs
StatePublished - May 1 2003

ASJC Scopus subject areas

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

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