Using simulation to study solvation in water
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January 2001 |
Beyond the Continuum: How Molecular Solvent Structure Affects Electrostatics and Hydrodynamics at Solid–Electrolyte Interfaces
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September 2013 |
High Apparent Dielectric Constants in the Interior of a Protein Reflect Water Penetration
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September 2000 |
Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface
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March 2016 |
Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition
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March 2017 |
Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications
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January 2008 |
Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior
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March 2004 |
Mean spherical model for asymmetric electrolytes: I. Method of solution
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November 1975 |
Dependence of ion hydration on the sign of the ion’s charge
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January 2005 |
Application of the mean spherical approximation to describe the Gibbs solvation energies of monovalent monoatomic ions in polar solvents
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January 1992 |
The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode
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February 1939 |
Speciation in electrolytes using the COSMO-RS solution model
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October 2020 |
Incorporating Dipolar Solvents with Variable Density in Poisson-Boltzmann Electrostatics
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December 2008 |
Coupling Hydrophobicity, Dispersion, and Electrostatics in Continuum Solvent Models
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March 2006 |
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
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August 2002 |
Beyond the Poisson-Boltzmann Model: Modeling Biomolecule-Water and Water-Water Interactions
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February 2009 |
Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited
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May 2016 |
Prediction of dielectric constant of ionic liquids
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June 2018 |
Temperature Dependence of the Dielectric Properties and Dynamics of Ionic Liquids
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March 2009 |
Solvation free energies in [bmim]-based ionic liquids: Anion effect toward solvation of amino acid side chain analogues
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November 2014 |
The shape of the nonlocal dielectric function of polar liquids and the implications for thermodynamic properties of electrolytes: A comparative study
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January 1996 |
A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules
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February 2009 |
Optimizing Ligand Charges for Maximum Binding Affinity. A Solvated Interaction Energy Approach
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January 2001 |
Automatic atom type and bond type perception in molecular mechanical calculations
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October 2006 |
Accurate Evaluation of Electrostatics for Macromolecules in Solution
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January 2003 |
Calculations of Hydration Entropies of Hydrophobic, Polar, and Ionic Solutes in the Framework of the Langevin Dipoles Solvation Model
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November 1999 |
Infinite dilution activity coefficients from ab initio solvation calculations
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December 1999 |
Dipolar Poisson-Boltzmann Equation: Ions and Dipoles Close to Charge Interfaces
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August 2007 |
Adapting Poisson-Boltzmann to the self-consistent mean field theory: Application to protein side-chain modeling
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August 2011 |
Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
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January 2009 |
Molecular Recognition in Biomolecules Studied by Statistical-Mechanical Integral-Equation Theory of Liquids
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December 2008 |
Redefining electrical double layer thickness in narrow confinements: Effect of solvent polarization
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May 2012 |
An Assessment of Potential of Mean Force Calculations with Implicit Solvent Models
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September 2004 |
Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations
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June 1997 |
Interactions of highly charged colloidal cylinders with applications to double-stranded DNA
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July 1977 |
Macromolecular electrostatics: continuum models and their growing pains
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April 2001 |
Sphericity and roundness computation for particles using the extreme vertices model
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January 2019 |
Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?
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October 2007 |
Development and testing of a general amber force field
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January 2004 |
Chemical Bond. III. A One‐Dimensional Theory of the Energetics and Ionic Character of the Hydrogen Bond
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August 1959 |
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
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February 1994 |
Reduced surface: An efficient way to compute molecular surfaces
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March 1996 |
Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models
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August 2012 |
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
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January 2000 |
Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions
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October 2014 |
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
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October 2002 |
Langevin-Debye Model for Nonlinear Electrostatic Screening of Solvated Ions
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February 2009 |
Continuum Solvation Models: What Else Can We Learn from Them?
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April 2010 |
A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers
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March 2014 |
The entropy of high polymer solutions. Generalization of formulae
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January 1950 |
Electrostatic Solvation Energy for Two Oppositely Charged Ions in a Solvated Protein System: Salt Bridges Can Stabilize Proteins
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February 2010 |
Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics
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May 2011 |
Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model
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September 2004 |
Solvation thermodynamics of neutral and charged solutes using the solvation‐layer interface condition continuum dielectric model
- Mehdizadeh Rahimi, Ali; Molavi Tabrizi, Amirhossein; Goossens, Spencer
-
International Journal of Quantum Chemistry, Vol. 119, Issue 1
https://doi.org/10.1002/qua.25771
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October 2018 |
Why Are Ionic Liquids Liquid? A Simple Explanation Based on Lattice and Solvation Energies
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October 2006 |
Polar solvent structure in the theory of ionic solvation
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January 1974 |
On the Validity of Electrostatic Linear Response in Polar Solvents
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January 1996 |
Slow solvation in ionic liquids: Connections to non-Gaussian moves and multi-point correlations
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September 2014 |
Free energies of hydration of solute molecules. 1. Improvement of the hydration shell model by exact computations of overlapping volumes
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July 1987 |
Simulation of the folding equilibrium of α-helical peptides: A comparison of the generalized Born approximation with explicit solvent
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November 2003 |
Steric Effects in Electrolytes: A Modified Poisson-Boltzmann Equation
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July 1997 |
A precise analytical method for calculating the electrostatic energy of macromolecules in aqueous solution
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December 1990 |
How Polar Are Ionic Liquids? Determination of the Static Dielectric Constant of an Imidazolium-based Ionic Liquid by Microwave Dielectric Spectroscopy
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August 2005 |
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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February 1981 |
Biomolecular electrostatics—I want your solvation (model)
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January 2012 |
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
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July 2000 |
Classical electrostatics in biology and chemistry
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May 1995 |
An Improvement to COSMO-SAC for Predicting Thermodynamic Properties
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April 2014 |
Free energy landscape of protein folding in water: Explicit vs. implicit solvent
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September 2003 |
Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model
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April 2010 |
Static Relative Dielectric Permittivities of Ionic Liquids at 25 °C
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April 2011 |
Can a continuum solvent model reproduce the free energy landscape of a -hairpin folding in water?
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September 2002 |
Competitive Binding of Mg2+, Ca2+, Na+, and K+ Ions to DNA in Oriented DNA Fibers: Experimental and Monte Carlo Simulation Results
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November 1999 |
A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores
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June 1990 |
PyGBe: Python, GPUs and Boundary elements for biomolecular electrostatics
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August 2016 |
Electrostatic Interactions in Macromolecules: Theory and Applications
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June 1990 |
I ONIC E FFECTS B EYOND P OISSON -B OLTZMANN T HEORY
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October 1999 |
Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies
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September 2012 |
Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation
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April 2007 |
A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model
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March 2002 |
Refinement of COSMO−SAC and the Applications
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October 2007 |
A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation
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November 2012 |
Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson–Boltzmann Solvent
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May 2017 |
Introducing Charge Hydration Asymmetry into the Generalized Born Model
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March 2014 |
COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects
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October 1998 |
Implicit Nonpolar Solvent Models
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October 2007 |
Comparative Study of the Folding Free Energy Landscape of a Three-Stranded β-Sheet Protein with Explicit and Implicit Solvent Models
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November 2000 |
On the calculation of the sphericity factor for fused hard sphere molecules
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December 1988 |
First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models †
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May 2004 |
Free energy calculations: Applications to chemical and biochemical phenomena
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November 1993 |