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Article Dans Une Revue Structural Dynamics Année : 2017

Perspective: Structure and ultrafast dynamics of biomolecular hydration shells

Résumé

The structure and function of biomolecules can be strongly influenced by their hydration shells. A key challenge is thus to determine the extent to which these shells differ from bulk water, since the structural fluctuations and molecular excitations of hydrating water molecules within these shells can cover a broad range in both space and time. Recent progress in theory, molecular dynamics simulations, and in ultrafast vibrational spectroscopy has led to new and detailed insight into the fluctuations of water structure, elementary water motions, and electric fields at hydrated biointerfaces. Here we discuss some central aspects of these advances, focusing on elementary molecular mechanisms and processes of hydration on a femto-to picosecond time scale, with some special attention given to some issues subject to debate.
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hal-01521172 , version 1 (12-05-2017)

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Damien Laage, Thomas Elsaesser, James T. Hynes. Perspective: Structure and ultrafast dynamics of biomolecular hydration shells. Structural Dynamics, 2017, 4 (4), pp.044018. ⟨10.1063/1.4981019⟩. ⟨hal-01521172⟩
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