Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules
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WILLARD_Characterizing hydration.pdf
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2.83 MB
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Author(s)
Shin, Sucheol
Willard, Adam P.
Date Issued
February 2018
Journal
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Citation
Shin, Sucheol, and Adam P. Willard. “Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules.” Journal of Chemical Theory and Computation 14, 2 (January 2018): 461–465 © 2017 American Chemical Society
Version
Original manuscript
Abstract
In this work, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on the statistical analysis of the orientational configurations of interfacial water molecules. The method can be applied to generate position dependent maps of the hydration properties of heterogeneous surfaces. We present an application to the characterization of surface hydrophobicity, which we use to analyze simulations of a hydrated protein. We demonstrate that this approach is capable of revealing microscopic details of the collective dynamics of a protein hydration shell.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/ACS.JCTC.7B00898
