Finite
Temperature Infrared Spectra from Polarizable
Molecular Dynamics Simulations
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Abstract
Infrared spectra of biomolecules
are obtained from molecular dynamics
simulations at finite temperature using the AMOEBA force field. Diverse
examples are presented such as <i>N</i>-methylacetamide
and its derivatives and a helical peptide. The computed spectra from
polarizable molecular dynamics are compared in each case to experimental
ones at various temperatures. The role of high-level electrostatic
treatment and explicit polarization, including parameters improvements,
is highlighted for obtaining spectral sensitivity to the environment
including hydrogen bonds and water molecules and a better understanding
of the observed experimental bands