| Development of Polarizable Models for Molecular Mechanical Calculations III: Polarizable Water Models Conforming to Thole Polarization Screening Schemes. | |
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MedLine Citation:
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PMID: 22712654 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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As an integrated step towards a coherent polarizable force field for biomolecular modeling, we analyzed four polarizable water models to evaluate their consistencies with the Thole polarization screening schemes utilized in our latest Amber polarizable force field. Specifically, we studied the performance of both the Thole linear and exponential schemes in these water models to assess their abilities to reproduce experimental water properties. The analysis shows that the tested water models reproduce most of the room-temperature properties of liquid water reasonably well, but fall short of reproducing the dynamic properties and temperature-dependent properties. This study demonstrates the necessity to further fine-tune water polarizable potentials for more robust polarizable force fields for biomolecular simulations. |
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Authors:
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Jun Wang; Piotr Cieplak; Qin Cai; Meng-Juei Hsieh; Junmei Wang; Yong Duan; Ray Luo |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-6-19 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: - ISSN: 1520-5207 ISO Abbreviation: - Publication Date: 2012 Jun |
Date Detail:
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Created Date: 2012-6-20 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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