Development of Polarizable Models for Molecular Mechanical Calculations III: Polarizable Water Models Conforming to Thole Polarization Screening Schemes

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 perfo...

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Bibliographic Details
Main Authors: Wang, Jun, Cieplak, Piotr, Cai, Qin, Hsieh, Meng-Juei, Wang, Junmei, Duan, Yong, Luo, Ray
Format: Artigo
Language:Inglês
Published: 2012
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3493849/
https://ncbi.nlm.nih.gov/pubmed/22712654
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp212117d
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