Perspective: Structure and ultrafast dynamics of biomolecular hydration shells

• Published in: Structural dynamics (Melville, N.Y.) Vol. 4; no. 4; pp. 044018 - 044018-14
• Main Authors: Laage, Damien, Elsaesser, Thomas, Hynes, James T.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics, Inc 01.07.2017; AIP Publishing; American Crystallographic Association; AIP Publishing LLC and ACA
• Subjects: Biomedical materials; Biomolecules; Chemical Sciences; Electric fields; Hydration; Hydrogen bonds; Molecular dynamics; NMR; Nuclear magnetic resonance; or physical chemistry; Simulation; Theoretical and; Ultrafast Structural Dynamics—A Tribute to Ahmed H. Zewail; Water chemistry
• ISSN: 2329-7778; 2329-7778
• DOI: 10.1063/1.4981019

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 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 several issues subject to debate.