title: Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme.
abstract: The sensitivity of some infrared bands to the local environment can be exploited to shed light on the structure and the dynamics of biological systems. In particular, the amide I band, which is specifically related to vibrations within the peptide bonds, can give information on the ternary structure of proteins, and can be used as a probe of energy transfer. In this work, we propose a model to quantitatively interpret the frequency shift on the amide I band of a model peptide induced by the formation of hydrogen bonds in the first solvation shell. This method allows us to analyze to what extent the electrostatic interaction, electronic polarization and charge transfer affect the position of the amide I band. The impact of the anharmoniticy of the pontential energy surface on the hydration induced shift is elucidated as well.
authors.affiliation: †Departamento de Química Física, Regional Campus of International Excellence "Campus Mare Nostrum", Universidad de Murcia, 30100 Murcia, Spain.
authors.forename: Marwa H
authors.initials: MH
authors.lastname: Farag
authors.affiliation: ‡Université de Lorraine, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.|§CNRS, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.
authors.forename: Manuel F
authors.initials: MF
authors.lastname: Ruiz-López
authors.affiliation: †Departamento de Química Física, Regional Campus of International Excellence "Campus Mare Nostrum", Universidad de Murcia, 30100 Murcia, Spain.
authors.forename: Adolfo
authors.initials: A
authors.lastname: Bastida
authors.affiliation: ‡Université de Lorraine, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.|§CNRS, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.
authors.forename: Gérald
authors.initials: G
authors.lastname: Monard
authors.affiliation: ‡Université de Lorraine, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.|§CNRS, SRSMC UMR 7565, Vandœuvre-lès-Nancy, F-54506, France.
authors.forename: Francesca
authors.initials: F
authors.lastname: Ingrosso
mesh_terms: D000081:Acetamides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D055672:Static Electricity; D014867:Water / Q000737:chemistry*
chemical_list: D000081:Acetamides; D012997:Solvents; D014867:Water; C018595:N-methylacetamide