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

Ming L. Wang, John Zhang

Research output: Contribution to journalArticle

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

Fingerprint

Dipeptides
Energy transfer
peptides
Sodium
energy transfer
Peptides
collisions
translational motion
field theory (physics)
sodium

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Mixed quantum-classical study of energy transfer in a Na+ collision with a peptide. / Wang, Ming L.; Zhang, John.

In: Journal of Chemical Physics, Vol. 118, No. 17, 01.05.2003, p. 7846-7856.

Research output: Contribution to journalArticle

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