Abstract
Molecular dynamics simulations provide our most realistic description of biological events at the molecular level. Motions below 200 wave-numbers are of particular interest since they contribute most of the vibrational entropy and probably infuence many biological processes. Measurements of the vibrational spectrum in this region yield direct information about the potential energy hyper-surface, and these measurements can be used to refine molecular mechanics potential functions. We present here a vibrational analysis of polycrystalline L-serine using experimental vibrational spectra,calculated inelastic neutron scattering (INS), and Born-Oppenheimer molecular dynamics (BOMD) simulations.
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