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• W1644907265 abstract "A phase-field free-energy functional for the solvation of charged molecules (e.g., proteins) in aqueous solvent (i.e., water or salted water) is constructed. The functional consists of the solute volumetric and solute-solvent interfacial energies, the solute-solvent van der Waals interaction energy, and the continuum electrostatic free energy described by the Poisson--Boltzmann theory. All these are expressed in terms of phase fields that, for low free-energy conformations, are close to one value in the solute phase and another in the solvent phase. A key property of the model is that the phase-field interpolation of dielectric coefficient has the vanishing derivative at both the solute and the solvent phases. The first variation of such an effective free-energy functional is derived. Matched asymptotic analysis is carried out for the resulting relaxation dynamics of the diffused solute-solvent interface. It is shown that the sharp-interface limit is exactly the variational implicit-solvent model that has successfully captured capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states of underlying biomolecular systems as found in experiment and molecular dynamics simulations. Our phase-field approach and analysis can be used to possibly couple the description of interfacial fluctuations for efficient numerical computations of biomolecular interactions." @default.
• W1644907265 created "2016-06-24" @default.
• W1644907265 creator A5013511433 @default.
• W1644907265 creator A5046214153 @default.
• W1644907265 date "2015-01-01" @default.
• W1644907265 modified "2023-09-26" @default.
• W1644907265 title "Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit" @default.
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• W1644907265 doi "https://doi.org/10.1137/15m100701x" @default.
• W1644907265 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4752183" @default.
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