A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.
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Summary
A phase-field VISM is developed to the solvation of charged molecules in aqueous solvent to include more flexibility and can describe the dielectric asymmetry in the solute-solvent interfacial region.
- Type
- article
- Published
- 2015-10-08
- Cited by
- 10
- References
- 114
- Access
- Open access
- OpenAlex
- https://openalex.org/W26723595
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:41828997
Keywords
Accounting, Economics, Business
References
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- Dielectric Pressure in Continuum Electrostatic Solvation of Biomolecules
- Fundamentals of the Diffuse Interface Theory of Nucleation
- Critical importance of length-scale dependence in implicit modeling of hydrophobic interactions.
- Yukawa-Field Approximation of Electrostatic Free Energy and Dielectric Boundary Force
- Level-Set Minimization of Potential Controlled Hadwiger Valuations for Molecular Solvation
- Role of the active-site solvent in the thermodynamics of factor Xa ligand binding.
- Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach.
- Phase-field model of dendritic sidebranching with thermal noise.
- How hydrophobic drying forces impact the kinetics of molecular recognition
- Macromolecular electrostatic energy within the nonlinear Poisson–Boltzmann equation
- Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms.
Cited by
- Convergence of Phase-Field Free Energy and Boundary Force for Molecular Solvation
- Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.
- Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations
- Gaussian-Based Smooth Dielectric Function: A Surface-Free Approach for Modeling Macromolecular Binding in Solvents
- A New Phase-Field Approach to Variational Implicit Solvation of Charged Molecules with the Coulomb-Field Approximation
- The Calculus of Boundary Variations and the Dielectric Boundary Force in the Poisson–Boltzmann Theory for Molecular Solvation
- Cell Polarity and Movement with Reaction-Diffusion and Moving Boundary: Rigorous Model Analysis and Robust Simulations
- Variational implicit solvation with Legendre-transformed Poisson–Boltzmann electrostatics
- The phase field method for geometric moving interfaces and their numerical approximations
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