Microhydration of Protonated Nα-Acetylhistidine: A Theoretical Approach
| Autor: | Vanessa Riffet, Gilles Frison, Guy Bouchoux |
|---|---|
| Přispěvatelé: | Laboratoire de chimie moléculaire (LCM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X) |
| Rok vydání: | 2015 |
| Předmět: |
Enthalpy
Protonation Molecular Dynamics Simulation Sodium Chloride 010402 general chemistry 01 natural sciences Molecular dynamics Computational chemistry Cations 0103 physical sciences Materials Chemistry Moiety Molecule Histidine Physical and Theoretical Chemistry Conformational isomerism 010304 chemical physics Chemistry Hydrogen bond Water Hydrogen Bonding Potential energy 0104 chemical sciences Surfaces Coatings and Films [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Thermodynamics Protons Monte Carlo Method Algorithms |
| Zdroj: | Journal of Physical Chemistry B Journal of Physical Chemistry B, American Chemical Society, 2015, 119, pp.11527-11539. ⟨10.1021/acs.jpcb.5b05581⟩ |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | International audience; Extensive exploration of the potential energy surfaces of protonated Nα-acetylhistidine hydrated by 0–3 molecules of water was performed. The methodology combined hierarchical and genealogical (Darwin family tree) approaches using polarizable AMOEBA force field and M06 functional. It is demonstrated that this mixed approach allows recovering a larger number of conformers than the number recovered by using any one of the two methods alone. Hydration enthalpies of protonated Nα-acetylhistidine and of model compounds have been computed using higher theoretical methods, up to the G4MP2 procedure. Excellent agreement with experiment is observed for successive hydration of methylamonium and imidazolium cations using MP2/6-311++G(2d,2p)//M06/6-311++G(d,p) and G4MP2 methods, thereby validating the theory levels used for hydrated protonated Nα-acetylhistidine. It is found that the first hydration enthalpy of protonated Nα-acetylhistidine is ca. 10 kJ mol–1 lower than that of imidazolium, a result explained by the local environment of the positively charged imidazolium moiety. |
| Databáze: | OpenAIRE |
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