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

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

doi:10.1063/1.1563610

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

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

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	7846-7856
Number of pages	11
Journal	Journal of Chemical Physics
Volume	118
Issue number	17
DOIs	https://doi.org/10.1063/1.1563610
State	Published - May 1 2003

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1563610

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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.",

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AB - 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.

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

Abstract

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