Implicit solvation based on generalized Born theory in different dielectric environments
نویسندگان
چکیده
منابع مشابه
Implicit solvation based on generalized Born theory in different dielectric environments.
In this paper we are investigating the effect of the dielectric environment on atomic Born radii used in generalized Born (GB) methods. Motivated by the Kirkwood expression for the reaction field of a single off-center charge in a spherical cavity, we are proposing extended formalisms for the calculation of Born radii as a function of external and internal dielectric constants. We demonstrate t...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2004
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1631258