Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

0501884 - ÚFCH JH 2020 RIV US eng J - Journal Article
Pluhařová, Eva - Jungwirth, Pavel - Matubayasi, N. - Maršálek, Ondřej
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach.
Journal of Chemical Theory and Computation. Roč. 15, č. 2 (2019), s. 803-812. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GJ17-01982Y; GA ČR(CZ) GBP208/12/G016
Grant - others:Akademie věd - GA AV ČR(CZ) L200401651
Institutional support: RVO:61388955 ; RVO:61388963
Keywords : INHOMOGENEOUS FLUID APPROACH * WATER REORIENTATION * MOLECULAR-DYNAMICS
OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
Impact factor: 5.011, year: 2019
Method of publishing: Limited access

Molecular simulations provide insight into solvation structures and dynamics with unparalleled spatial and temporal resolution. Here, we take advantage of this fact and develop a set of generally applicable computational tools for a detailed analysis of the hydration shell around an ionic or molecular solute. These tools allow us to quantify and visualize orientationally resolved radial distribution functions as well as distance-resolved orientational time-correlation functions of water molecules surrounding the solute. Such a detailed view of the hydration shells allows us to unravel important structural and dynamical features, which are not accessible when employing standard analysis techniques.
Permanent Link: http://hdl.handle.net/11104/0293866