Differential geometry based solvation model I: Eulerian formulation
نویسندگان
چکیده
منابع مشابه
Differential geometry based solvation model I: Eulerian formulation
This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computationa...
متن کاملDifferential geometry based solvation model II: Lagrangian formulation.
Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian represe...
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Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models whic...
متن کاملMinimization and Eulerian Formulation of Differential Geormetry Based Nonpolar Multiscale Solvation Models
In this work, the existence of a global minimizer for the previous Lagrangian formulation of nonpolar solvationmodel proposed in [1] has been proved. One of the proofs involves a construction of a phase field model that converges to the Lagrangian formulation. Moreover, an Eulerian formulation of nonpolar solvationmodel is proposed and implemented under a similar parameterization scheme to that...
متن کاملParameter optimization in differential geometry based solvation models.
Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and non-polar interactions in a self-consistent framework. Our earlier study indicates that DG based non-polar solvation model outperforms other meth...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2010
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2010.06.036