Multipole electrostatics in hydration free energy calculations
نویسندگان
چکیده
منابع مشابه
Multipole electrostatics in hydration free energy calculations
Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, we present a systematic investigation on HFE calculations with AMOEBA polarizable force field at various parame...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2010
ISSN: 0192-8651
DOI: 10.1002/jcc.21681