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Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach
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SYSNO ASEP 0501884 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach Author(s) Pluhařová, Eva (UFCH-W) ORCID, RID
Jungwirth, Pavel (UOCHB-X) RID, ORCID
Matubayasi, N. (JP)
Maršálek, Ondřej (UOCHB-X) RID, ORCIDSource Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 15, č. 2 (2019), s. 803-812Number of pages 10 s. Language eng - English Country US - United States Keywords INHOMOGENEOUS FLUID APPROACH ; WATER REORIENTATION ; MOLECULAR-DYNAMICS Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation Institute of Organic Chemistry and Biochemistry - Physical ; Theoretical Chemistry R&D Projects GJ17-01982Y GA ČR - Czech Science Foundation (CSF) GBP208/12/G016 GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 ; UOCHB-X - RVO:61388963 UT WOS 000458937600002 EID SCOPUS 85059617174 DOI 10.1021/acs.jctc.8b00111 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2020 Electronic address http://hdl.handle.net/11104/0293866
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