ArticleThe Journal of chemical physics2013
Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation.
Article in The Journal of chemical physics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- On generalizing the induced surface charge method to heterogeneous Poisson-Boltzmann models for electrostatic free energy calculation.Journal of computational physics · 2026Article
- Calculation of electrostatic free energy for the nonlinear Poisson-Boltzmann model based on the dimensionless potential.Journal of computational physics · 2024Article
- On regularization of charge singularities in solving the Poisson-Boltzmann equation with a smooth solute-solvent boundary.Mathematical biosciences and engineering : MBE · 2021Article
- A super-Gaussian Poisson-Boltzmann model for electrostatic free energy calculation: smooth dielectric distribution for protein cavities and in both water and vacuum states.Journal of mathematical biology · 2019Article
- Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.The Journal of chemical physics · 2016Article
- A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.The Journal of chemical physics · 2015Article
- Pattern formation by phase-field relaxation of bending energy with fixed surface area and volume.Physical review. E, Statistical, nonlinear, and soft matter physics · 2014Article
- DIFFUSED SOLUTE-SOLVENT INTERFACE WITH POISSON-BOLTZMANN ELECTROSTATICS: FREE-ENERGY VARIATION AND SHARP-INTERFACE LIMIT.SIAM journal on applied mathematicsArticle
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5 authors.
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Abstract
A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.
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