Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models

DOI10.1137/120883426zbMath1266.49021DBLPjournals/siamam/0007Z13OpenAlexW2090074282WikidataQ37186362 ScholiaQ37186362MaRDI QIDQ4923309

Yanxiang Zhao, Bo Li

Publication date: 6 June 2013

Published in: SIAM Journal on Applied Mathematics (Search for Journal in Brave)

Full work available at URL: http://europepmc.org/articles/pmc3778507

zbMATH Keywords

electrostaticssurface energyvan der Waals interaction\(\Gamma\)-convergencesharp interfacediffuse interfaceimplicit solventsolvationmotion by mean curvaturesolute molecular mechanics

Mathematics Subject Classification ID

PDEs in connection with biology, chemistry and other natural sciences (35Q92) Biochemistry, molecular biology (92C40) Methods involving semicontinuity and convergence; relaxation (49J45) Variational principles of physics (49S05)

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Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method ⋮ Minimization and Eulerian formulation of differential geometry based nonpolar multiscale solvation models ⋮ Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit ⋮ Convergence of phase-field free energy and boundary force for molecular solvation ⋮ Maximum principle preserving schemes for binary systems with long-range interactions ⋮ Many-particle limits in molecular solvation ⋮ Energy stable semi-implicit schemes for Allen-Cahn-Ohta-Kawasaki model in binary system

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