Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.118301
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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.
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