Effective Born radii in the generalized Born approximation: The importance of being perfect
نویسندگان
چکیده
منابع مشابه
Effective Born radii in the generalized Born approximation: The importance of being perfect
Generalized Born (GB) models provide, for many applications, an accurate and computationally facile estimate of the electrostatic contribution to aqueous solvation. The GB models involve two main types of approximations relative to the Poisson equation (PE) theory on which they are based. First, the self-energy contributions of individual atoms are estimated and expressed as "effective Born rad...
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Here we report a method to calculate Born radii, an important parameter used in a Generalized Born model. Traditional methods to derive Born radii are mostly based on a complicated formula, while our method is easier and more direct. Atoms are classified according to their atom type, and the Born radii of each type are obtained by fitting to experimental solvation free energy. The SMARTS langua...
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The goal of this paper is to derive better approximations for effective Born radii in the generalized Born model of molecular solvation by analyzing the Kirkwood-series solution of the Poisson equation for a spherical solute. The main focus is on solutes under non-conducting boundaries, where the solute dielectric constant 2in and solvent dielectric constant 2ex lead to a non-vanishing ratio δ ...
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Generalized Born (GB) models provide a computationally efficient means of representing the electrostatic effects of solvent and are widely used, especially in molecular dynamics (MD). Accurate and facile computation of the effective Born radii is a key for the performance of GB models. Here, we examine a simple integral prescription, R6, based on the exact solution of the Poisson-Boltzmann (PB)...
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where R is the set of nuclear coordinates and r is the set of electronic coordinates. If spin-orbit effects are important, they can be added through a spin-orbit operator Ĥso. Unfortunately, the V̂eN(r,R) term prevents us from separating Ĥ into nuclear and electronic parts, which would allow us to write the molecular wavefunction as a product of nuclear and electronic terms, Ψ(r,R) = Ψ(r)χ(R). W...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2002
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.10126