Classical Simulation of Quantum Energy Flow in Biomolecules

Abstract

Based on a comparison of classical and quantum-mechanical perturbation theory, the validity of classical nonequilibrium molecular dynamics simulations to describe vibrational energy redistribution in biomolecules is studied. Adopting a small model peptide in aqueous solution as an example, the theory correctly predicts quantum correction factors that need to be applied to the results of classical simulations in order to match the correct quantum results.