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Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model

We recently developed the Image-Charge Solvation Model (ICSM), which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations [Lin et al., J. Chem. Phys., 131, 154103, 2009]. The ICSM has a productive spherical volume within the...

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Autors principals: Song, Wei, Lin, Yuchun, Baumketner, Andrij, Deng, Shaozhong, Cai, Wei, Jacobs, Donald J.
Format: Artigo
Idioma:Inglês
Publicat: 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3702192/
https://ncbi.nlm.nih.gov/pubmed/23833681
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