Mixed quantum-classical study of energy transfer between H2O and a dipeptide

Mingliang Wang; J. Z.H. Zhang

doi:10.1063/1.1622666

Mixed quantum-classical study of energy transfer between H₂O and a dipeptide

Mingliang Wang, J. Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A mixed quantum-classical (MQC) approach was developed to study energy transfer between a water molecule and a Gly-Ala dipeptide. The translational motion of water was treated classically while the rotational motion of water and the internal torsions of the dipeptide were treated quantum mechanically. This MQC approach was carried out to study the energy transfer between water molecule and the two backbone torsional motions as well as one side chain rotation of the Gly-Ala dipeptide at certain initial collision geometries. The resultant data were analyzed in detail.

Original language	English (US)
Pages (from-to)	11152-11158
Number of pages	7
Journal	Journal of Chemical Physics
Volume	119
Issue number	21
DOIs	https://doi.org/10.1063/1.1622666
State	Published - Dec 1 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.1622666

Cite this

@article{d2c033e7c80e49c892d246f670f6fc7e,

title = "Mixed quantum-classical study of energy transfer between H2O and a dipeptide",

abstract = "A mixed quantum-classical (MQC) approach was developed to study energy transfer between a water molecule and a Gly-Ala dipeptide. The translational motion of water was treated classically while the rotational motion of water and the internal torsions of the dipeptide were treated quantum mechanically. This MQC approach was carried out to study the energy transfer between water molecule and the two backbone torsional motions as well as one side chain rotation of the Gly-Ala dipeptide at certain initial collision geometries. The resultant data were analyzed in detail.",

author = "Mingliang Wang and Zhang, {J. Z.H.}",

year = "2003",

month = dec,

day = "1",

doi = "10.1063/1.1622666",

language = "English (US)",

volume = "119",

pages = "11152--11158",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "21",

}

TY - JOUR

T1 - Mixed quantum-classical study of energy transfer between H2O and a dipeptide

AU - Wang, Mingliang

AU - Zhang, J. Z.H.

PY - 2003/12/1

Y1 - 2003/12/1

N2 - A mixed quantum-classical (MQC) approach was developed to study energy transfer between a water molecule and a Gly-Ala dipeptide. The translational motion of water was treated classically while the rotational motion of water and the internal torsions of the dipeptide were treated quantum mechanically. This MQC approach was carried out to study the energy transfer between water molecule and the two backbone torsional motions as well as one side chain rotation of the Gly-Ala dipeptide at certain initial collision geometries. The resultant data were analyzed in detail.

AB - A mixed quantum-classical (MQC) approach was developed to study energy transfer between a water molecule and a Gly-Ala dipeptide. The translational motion of water was treated classically while the rotational motion of water and the internal torsions of the dipeptide were treated quantum mechanically. This MQC approach was carried out to study the energy transfer between water molecule and the two backbone torsional motions as well as one side chain rotation of the Gly-Ala dipeptide at certain initial collision geometries. The resultant data were analyzed in detail.

UR - http://www.scopus.com/inward/record.url?scp=0347410846&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0347410846&partnerID=8YFLogxK

U2 - 10.1063/1.1622666

DO - 10.1063/1.1622666

M3 - Article

AN - SCOPUS:0347410846

SN - 0021-9606

VL - 119

SP - 11152

EP - 11158

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

ER -

Mixed quantum-classical study of energy transfer between H₂O and a dipeptide

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this