Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2015

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Résumé

The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment requires additional tools, which we describe in this paper. The Driven Molecular Dynamics approach, originally developed by Bowman, Kaledin et al. [Bowman et al. J. Chem. Phys., 2003, 119, 646, Kaledin et al. J. Chem. Phys., 2004, 121, 5646] has been adapted and associated with AMOEBA. Its advantages and limitations are described. The IR spectrum of the Ac-Phe-Ala-NH 2 model peptide is analyzed in detail. In addition to differentiation of conformations by reproducing frequency shifts due to non-covalent interactions, DMD allows visualizing the temperature-dependent vibrational modes.
Fichier principal
Vignette du fichier
C5CP02270C-6.pdf (1.63 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02161615 , version 1 (14-01-2020)

Identifiants

Citer

Florian Thaunay, Jean-Pierre Dognon, Gilles Ohanessian, Carine Clavaguéra. Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field. Physical Chemistry Chemical Physics, 2015, 17 (39), pp.25968-25977. ⟨10.1039/c5cp02270c⟩. ⟨hal-02161615⟩
46 Consultations
41 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More