Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer

Physical Chemistry Chemical Physics : PCCP
Marie-Christine Bacchus-Montabonel, Florent Calvo

Abstract

Stepwise hydration of uracil has been theoretically revisited using different methods ranging from classical force fields to quantum chemical approaches. Hydration initially begins within the uracil plane but proceeds at four molecules into three-dimensional configurations or even water clusters next to the nucleobase. The relative stability between the various structures is significantly affected by zero-point energy and finite temperature (entropy) effects and also gives rise to markedly different responses to an excitation by an impinging high-energy proton. In particular, charge transfer to the molecular complex is dramatically altered in collisions toward the coating cluster but barely modified for peripheral hydration patterns.

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Citations

Apr 1, 2016·Origins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life·Marie-Christine Bacchus-Montabonel
Jun 9, 2016·Physical Chemistry Chemical Physics : PCCP·Pal MarkushLorenzo Avaldi
Oct 13, 2016·Journal of Molecular Modeling·M C Bacchus-Montabonel, F Calvo
Mar 25, 2017·Physical Chemistry Chemical Physics : PCCP·Marie-Christine Bacchus-Montabonel
Jul 7, 2017·The Journal of Physical Chemistry. B·Rodrigo SeraideAngel Rubio
Mar 22, 2018·Physical Chemistry Chemical Physics : PCCP·Marie-Christine Bacchus-Montabonel
Jan 3, 2019·Physical Chemistry Chemical Physics : PCCP·Marie-Christine Bacchus-Montabonel
Sep 3, 2019·Frontiers in Chemistry·Javier Hernández-Rojas, Florent Calvo
May 7, 2019·Frontiers in Chemistry·Mónica MendesPaulo Limao-Vieira
Jan 10, 2019·The Journal of Chemical Physics·Isabelle BraudJean-Marc L'Hermite
Jul 8, 2021·Physical Chemistry Chemical Physics : PCCP·Giuseppe MattioliPatrick Rousseau
Jan 13, 2018·The Journal of Physical Chemistry. a·Florent Calvo, Marie-Christine Bacchus-Montabonel
Jan 15, 2020·The Journal of Physical Chemistry. a·Boutheïna Kerkeni, Marie-Christine Bacchus-Montabonel
Apr 3, 2020·The Journal of Physical Chemistry. a·Khyrstyna RegetaPaulo Limao-Vieira
Oct 13, 2021·ChemPlusChem·Abderrahmane SemmeqAntonio Monari

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