Coupling nonpolar and polar solvation free energies in implicit solvent models. - Wikidata - wikimedia - TriplyDB

Coupling nonpolar and polar solvation free energies in implicit solvent models.

Coupling nonpolar and polar solvation free energies in implicit solvent models.

http://www.wikidata.org/entity/Q46139072

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Biomolecular electrostatics and solvation: a computational perspective Using interpolation for fast and accurate calculation of ion-ion interactions Differential geometry based solvation model I: Eulerian formulation.Competition of electrostatic and hydrophobic interactions between small hydrophobes and model enclosures.Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms Differential geometry based solvation model II: Lagrangian formulation.KECSA-Movable Type Implicit Solvation Model (KMTISM).Identification of protein-ligand binding sites by the level-set variational implicit-solvent approach Level-Set Minimization of Potential Controlled Hadwiger Valuations for Molecular Solvation.A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.Problems of robustness in Poisson-Boltzmann binding free energies STABILITY OF A CYLINDRICAL SOLUTE-SOLVENT INTERFACE: EFFECT OF GEOMETRY, ELECTROSTATICS, AND HYDRODYNAMICS.DIFFUSED SOLUTE-SOLVENT INTERFACE WITH POISSON-BOLTZMANN ELECTROSTATICS: FREE-ENERGY VARIATION AND SHARP-INTERFACE LIMIT Parameterization of a geometric flow implicit solvation model.Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation.Prediction of protein solubility from calculation of transfer free energy.Yukawa-Field Approximation of Electrostatic Free Energy and Dielectric Boundary Force.Motion of a Cylindrical Dielectric Boundary.Numerical Treatment of Stokes Solvent Flow and Solute-Solvent Interfacial Dynamics for Nonpolar Molecules.Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation.Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Dielectric Boundary Force in Molecular Solvation with the Poisson-Boltzmann Free Energy: A Shape Derivative Approach An Interface-Fitted Finite Element Level Set Method with Application to Solidification and Solvation.Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach.Heterogeneous Hydration of p53/MDM2 Complex.Sensitivities to parameterization in the size-modified Poisson-Boltzmann equation.Variational Implicit Solvation with Poisson-Boltzmann Theory.Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.LS-VISM: A software package for analysis of biomolecular solvation."Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation.Continuum polarizable force field within the Poisson-Boltzmann framework.Testing inhomogeneous solvation theory in structure-based ligand discovery.Multiscale geometric modeling of macromolecules II: Lagrangian representation.

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P2860

Coupling nonpolar and polar solvation free energies in implicit solvent models.

http://www.wikidata.org/entity/Q46139072

description

2006 nî lūn-bûn

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2006年の論文

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年學術文章

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2006年學術文章

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name

Coupling nonpolar and polar solvation free energies in implicit solvent models.

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Coupling nonpolar and polar solvation free energies in implicit solvent models.

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type

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Coupling nonpolar and polar solvation free energies in implicit solvent models.

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Coupling nonpolar and polar solvation free energies in implicit solvent models.

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prefLabel

Coupling nonpolar and polar solvation free energies in implicit solvent models.

@en

Coupling nonpolar and polar solvation free energies in implicit solvent models.

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Coupling nonpolar and polar solvation free energies in implicit solvent models.

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Dzubiella J

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McCammon JA

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Swanson JM

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P2860

Water conduction through the hydrophobic channel of a carbon nanotube

Implicit solvent models

Areas, volumes, packing and protein structure

The molecular surface package

The missing term in effective pair potentials

On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.

Generalized born models of macromolecular solvation effects.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes

Water dynamics and dewetting transitions in the small mechanosensitive channel MscS.

Interfaces and the driving force of hydrophobic assembly.

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084905

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10.1063/1.2171192

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8

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16512740

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cond-mat/0601181

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