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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry