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Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density using proximal Radial Distribution Functions

Although detailed atomic models may be applied for a full description of solvation, simpler phenomenological models are particularly useful to interpret the results for scanning many, large, complex systems where a full atomic model is too computationally expensive to use. Among the most costly are...

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Autors principals: Lin, Bin, Wong, Ka-Yiu, Hu, Char, Kokubo, Hironori, Pettitt, B. Montgomery
Format: Artigo
Idioma:Inglês
Publicat: 2011
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3134239/
https://ncbi.nlm.nih.gov/pubmed/21765968
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jz200609v
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