title: Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations.
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 N-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.
authors.affiliation: Laboratoire de Chimie Moléculaire, Ecole polytechnique, CNRS , 91128 Palaiseau Cedex, France , and.
authors.forename: David
authors.initials: D
authors.lastname: Semrouni
authors.affiliation: Laboratoire de Chimie Moléculaire, Ecole polytechnique, CNRS , 91128 Palaiseau Cedex, France , and.
authors.forename: Ashwani
authors.initials: A
authors.lastname: Sharma
authors.affiliation: CEA/Saclay, DSM/IRAMIS/NIMBE, CNRS, Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie, 91191 Gif-sur-Yvette, France.
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Dognon
authors.affiliation: Laboratoire de Chimie Moléculaire, Ecole polytechnique, CNRS , 91128 Palaiseau Cedex, France , and.
authors.forename: Gilles
authors.initials: G
authors.lastname: Ohanessian
authors.affiliation: Laboratoire de Chimie Moléculaire, Ecole polytechnique, CNRS , 91128 Palaiseau Cedex, France , and.
authors.forename: Carine
authors.initials: C
authors.lastname: Clavaguéra