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