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New Computational Models for Electrostatics of Macromolecules in Solvents

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4 Author(s)
Jianhua Dai ; Dept. of Electr. & Comput. Eng., Akron Univ., OH ; Tsukerman, I. ; Rubinstein, A. ; Sherman, S.

Electrostatic fields of macromolecules (e.g., protein molecules) in solvents are often described by the Poisson-Boltzmann equation. This paper introduces two substantial amendments to the electrostatic model: first, the effective dielectric permittivity of the aqueous solvent layer on the molecular surface is drastically different from its bulk value of ~80 and, second, the recently developed flexible local approximation methods produce different schemes with much higher accuracy than the classical ones

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Magnetics, IEEE Transactions on  (Volume:43 ,  Issue: 4 )