دورية أكاديمية
Wrapping Up Hydrophobic Hydration: Locality Matters
| العنوان: | Wrapping Up Hydrophobic Hydration: Locality Matters |
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| المؤلفون: | Conti Nibali, V., Pezzotti, S., Sebastiani, F., Galimberti, D., Schwaab, G., Heyden, M., Gaigeot, M.-P., Havenith, M. |
| المساهمون: | Ruhr University Bochum = Ruhr-Universität Bochum (RUB), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Arizona State University Tempe (ASU) |
| المصدر: | ISSN: 1948-7185. |
| بيانات النشر: | HAL CCSD American Chemical Society |
| سنة النشر: | 2020 |
| المجموعة: | HAL-CEA (Commissariat à l'énergie atomique et aux énergies alternatives) |
| مصطلحات موضوعية: | Solution chemistry, Peptides and proteins, Hydration, Layers, Molecules, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] |
| الوصف: | International audience ; Water, being the universal solvent, acts as a competing agent in fundamental processes, such as folding, aggregation or biomolecular recognition. A molecular understanding of hydrophobic hydration is of central importance to understanding the subtle free energy differences, which dictate function. Ab initio and classical molecular dynamics simulations yield two distinct hydration water populations in the hydration shell of solvated tert -butanol noted as “HB-wrap” and “HB-hydration2bulk”. The experimentally observed hydration water spectrum can be dissected into two modes, centered at 164 and 195 cm –1 . By comparison to the simulations, these two bands are attributed to the “HB-wrap” and “HB-hydration2bulk” populations, respectively. We derive a quantitative correlation between the population in each of these two local water coordination motifs and the temperature dependence of the solvation entropy. The crossover from entropy to enthalpy dominated solvation at elevated temperatures, as predicted by theory and observed experimentally, can be rationalized in terms of the distinct temperature stability and thermodynamic signatures of “HB-wrap” and “HB-hydration2bulk”. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| العلاقة: | hal-02959973; https://univ-evry.hal.science/hal-02959973Test; PUBMEDCENTRAL: PMC8253475 |
| DOI: | 10.1021/acs.jpclett.0c00846 |
| الإتاحة: | https://doi.org/10.1021/acs.jpclett.0c00846Test https://univ-evry.hal.science/hal-02959973Test |
| رقم الانضمام: | edsbas.5570AC99 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jpclett.0c00846 |
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