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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2014

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

Résumé

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
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Dates et versions

hal-01157638 , version 1 (28-05-2015)

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David Semrouni, Ashwani Sharma, Jean-Pierre Dognon, Gilles Ohanessian, Carine Clavaguéra. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 2014, 10, pp.3190-3199. ⟨10.1021/ct5004065⟩. ⟨hal-01157638⟩
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