Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules
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 inte...
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| Format: | Article |
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American Chemical Society (ACS)
2019
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| Online Access: | http://hdl.handle.net/1721.1/120319 https://orcid.org/0000-0002-7589-1499 https://orcid.org/0000-0002-0934-4737 |
| _version_ | 1811070827960991744 |
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| author | Shin, Sucheol Willard, Adam P. |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Shin, Sucheol Willard, Adam P. |
| author_sort | Shin, Sucheol |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T08:42:15Z |
| format | Article |
| id | mit-1721.1/120319 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T08:42:15Z |
| publishDate | 2019 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1203192022-09-23T14:00:43Z Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules Shin, Sucheol Willard, Adam P. Massachusetts Institute of Technology. Department of Chemistry Shin, Sucheol Willard, Adam P. 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. 2019-02-11T16:16:04Z 2019-02-11T16:16:04Z 2018-02 2017-08 2019-02-08T13:49:47Z Article http://purl.org/eprint/type/JournalArticle 1549-9618 1549-9626 http://hdl.handle.net/1721.1/120319 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 https://orcid.org/0000-0002-7589-1499 https://orcid.org/0000-0002-0934-4737 http://dx.doi.org/10.1021/ACS.JCTC.7B00898 Journal of Chemical Theory and Computation 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. application/pdf American Chemical Society (ACS) arXiv |
| spellingShingle | Shin, Sucheol Willard, Adam P. Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title | Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title_full | Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title_fullStr | Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title_full_unstemmed | Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title_short | Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules |
| title_sort | characterizing hydration properties based on the orientational structure of interfacial water molecules |
| url | http://hdl.handle.net/1721.1/120319 https://orcid.org/0000-0002-7589-1499 https://orcid.org/0000-0002-0934-4737 |
| work_keys_str_mv | AT shinsucheol characterizinghydrationpropertiesbasedontheorientationalstructureofinterfacialwatermolecules AT willardadamp characterizinghydrationpropertiesbasedontheorientationalstructureofinterfacialwatermolecules |