Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Knepley, Matthew; Bardhan, Jaydeep P.

doi:10.1063/1.4977037

Title: Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

Authors:

^[1]; Goossens, Spencer ^[1]; Mehdizadeh Rahimi, Ali ^[1];

^[2];

^[1]

Department of Mechanical and Industrial Engineering, Northeastern University, Boston, Massachusetts 02115, USA
Department of Computational and Applied Mathematics, Rice University, Houston, Texas 77005, USA

Publication Date:: Tue Mar 07 00:00:00 EST 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1349362

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 146 Journal Issue: 9; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Molavi Tabrizi, Amirhossein, Goossens, Spencer, Mehdizadeh Rahimi, Ali, Knepley, Matthew, and Bardhan, Jaydeep P. Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4977037.

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                    Molavi Tabrizi, Amirhossein, Goossens, Spencer, Mehdizadeh Rahimi, Ali, Knepley, Matthew, & Bardhan, Jaydeep P. Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition.  United States.  https://doi.org/10.1063/1.4977037

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                    Molavi Tabrizi, Amirhossein, Goossens, Spencer, Mehdizadeh Rahimi, Ali, Knepley, Matthew, and Bardhan, Jaydeep P. Tue .  
"Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition".  United States.  https://doi.org/10.1063/1.4977037.

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@article{osti_1349362,

  title        = {Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition},

  author       = {Molavi Tabrizi, Amirhossein and Goossens, Spencer and Mehdizadeh Rahimi, Ali and Knepley, Matthew and Bardhan, Jaydeep P.},

  abstractNote = {},

  doi          = {10.1063/1.4977037},

  journal      = {Journal of Chemical Physics},

  number       = 9,

  volume       = 146,

  place        = {United States},

  year         = {Tue Mar 07 00:00:00 EST 2017},

  month        = {Tue Mar 07 00:00:00 EST 2017}

}

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Journal of Computational Chemistry, Vol. 23, Issue 1
DOI: 10.1002/jcc.1161

Dielectric friction as a mechanism for selectivity alteration in capillary electrophoresis using acetonitrile-water media
journal, February 2002

Roy, Kimberly I.; Lucy, Charles A.
ELECTROPHORESIS, Vol. 23, Issue 3
DOI: 10.1002/1522-2683(200202)23:3<383::aid-elps383>3.0.co;2-0

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Title: Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

Citation Formats

Charge Asymmetries in Hydration of Polar Solutes journal, February 2008

Using simulation to study solvation in water journal, January 2001

Electrostatics of nanosystems: Application to microtubules and the ribosome journal, August 2001

Role of Local Response in Ion Solvation: Born Theory and Beyond journal, April 2016

Application of the mean spherical approximation to describe the Gibbs solvation energies of monovalent monoatomic ions in polar solvents journal, January 1992

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Dielectric Constants of some Organic Solvent-Water Mixtures at Various Temperatures journal, November 1932

Nonexponential solvation dynamics of simple liquids and mixtures journal, April 1991

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The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model journal, February 2015

Multistate Gaussian Model for Electrostatic Solvation Free Energies journal, September 1997

Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions journal, July 1934

Dielectric relaxation studies of aqueous N,N-dimethylformamide using a picosecond time domain technique journal, March 1993

Local molecular field theory for the treatment of electrostatics journal, November 2008

Electrostatic fluctuations in cavities within polar liquids and thermodynamics of polar solvation journal, October 2008

Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur journal, March 2008

Fast summation boundary element method for calculating solvation free energies of macromolecules journal, October 1998

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The COSMO and COSMO-RS solvation models: The COSMO and COSMO-RS solvation models journal, April 2011

Dielectric constants and densities of aqueous mixtures of 2-alkoxyethanols at 25.degree.C journal, January 1988

On the calculation of electrostatic interactions in proteins journal, August 1985

Convergence of Molecular and Macroscopic Continuum Descriptions of Ion Hydration journal, August 2000

Theory of dielectric constant of aqueous solutions journal, March 2002

On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi journal, March 2013

Calculation of Solvation Free Energies with DCOSMO-RS journal, December 2014

A stringent test of the cavity concept in continuum dielectrics journal, November 1997

Classical electrostatics in biology and chemistry journal, May 1995

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model journal, April 2010

Electrostatic Interactions in Macromolecules: Theory and Applications journal, June 1990

A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents journal, October 1999

Quasichemical and structural analysis of polarizable anion hydration journal, January 2010

Unravelling the solvent response to neutral and charged solutes journal, January 2007

Electrostatic Interactions in Membranes and Proteins journal, June 1986

Poisson-Boltzmann Calculations of Nonspecific Salt Effects on Protein-Protein Binding Free Energies journal, March 2007

Introducing Charge Hydration Asymmetry into the Generalized Born Model journal, March 2014

Continuum Solvation Model for Studying Protein Hydration Thermodynamics at High Temperatures journal, November 1997

Continuum Solvation Models in the Linear Interaction Energy Method journal, June 2006

Collins’s rule, Hofmeister effects and ionic dispersion interactions journal, July 2014

Hydration free energy of water journal, September 1995

The Dielectric Constant of Dioxane—Water Mixtures between 0 and 80° journal, July 1936

Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface journal, March 2016

Ionic solvation in water–cosolvent mixtures. Part 15.—Free energies of transfer of single ions from water into water–dimethylformamide mixtures journal, January 1988

Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior journal, March 2004

Ionic solvation in water + co-solvent mixtures. Part 6.—Free energies of transfer of single ions from water into water + dioxan mixtures journal, January 1978

Dependence of ion hydration on the sign of the ion’s charge journal, January 2005

Understanding the Surface Potential of Water journal, April 2011

Analytical solution of the mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent journal, July 1987

The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode journal, February 1939

Solvation of complex molecules in a polar liquid: An integral equation theory journal, June 1996

Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited journal, May 2016

Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model journal, August 2002

The dielectric continuum solvent model adapted for treating preferential solvation effects journal, September 2011

Ionic solvation in water + co-solvent mixtures journal, October 1992

Reevaluation of the Born model of ion hydration journal, December 1985

The linear free-energy relation between partition coefficients and the binding, and conformational perturbation of macromolecules by small organic compounds journal, August 1968

Ion Solvation in Liquid Mixtures: Effects of Solvent Reorganization journal, December 2012

Solvation of Fluoride Ions. 3. a Review of Fluoride Solvation Thermodynamics in Nonaqueous and Mixed Solvents journal, January 1989

Dielectric behavior of DNA in water–organic co-solvent mixtures journal, April 2006

Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations journal, June 1997

Comparative study of generalized Born models: Protein dynamics journal, April 2005

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On the energy components governing molecular recognition in the framework of continuum approaches journal, March 2015

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models? journal, October 2007

Ionic partial molar heat capacities in non-aqueous solvents journal, January 1996

Continuum Solvation Models: What Else Can We Learn from Them? journal, April 2010

Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers journal, November 2009

Dielectric relaxation study of diethylsulfoxide/water mixtures journal, June 2009

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Ionic solvation in methanol + water mixtures. Free energies of transfer from water journal, January 1973

Thermodynamics of ion solvation in water and propylene carbonate journal, June 1970

Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations journal, May 1989

Dielectric continuum assumption as a description of medium effects in binary solvent mixtures: implications for electron-transfer processes in cosolvent systems journal, May 1991

The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics journal, May 1994

A statistical mechanical description of biomolecular hydration journal, January 1996

Length scales and interfacial potentials in ion hydration journal, July 2013

Structure of tert -Butyl Alcohol−Water Mixtures Studied by the RISM Theory journal, May 2002

The role of dipole—dipole interactions in the solvation of monoatomic monovalent ions in water on the basis of the mean spherical approximation journal, August 1993

Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains journal, January 2009

Charge Asymmetries in Hydration of Polar Solutes
journal, February 2008

Using simulation to study solvation in water
journal, January 2001

Electrostatics of nanosystems: Application to microtubules and the ribosome
journal, August 2001

Role of Local Response in Ion Solvation: Born Theory and Beyond
journal, April 2016

Application of the mean spherical approximation to describe the Gibbs solvation energies of monovalent monoatomic ions in polar solvents
journal, January 1992

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
journal, November 1994

Dielectric Constants of some Organic Solvent-Water Mixtures at Various Temperatures
journal, November 1932

Nonexponential solvation dynamics of simple liquids and mixtures
journal, April 1991

Preferential solvation of spherical ions in binary DMSO/benzene mixtures
journal, January 2009

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
journal, February 2015

Multistate Gaussian Model for Electrostatic Solvation Free Energies
journal, September 1997

Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions
journal, July 1934

Dielectric relaxation studies of aqueous N,N-dimethylformamide using a picosecond time domain technique
journal, March 1993

Local molecular field theory for the treatment of electrostatics
journal, November 2008

Electrostatic fluctuations in cavities within polar liquids and thermodynamics of polar solvation
journal, October 2008

Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur
journal, March 2008

Fast summation boundary element method for calculating solvation free energies of macromolecules
journal, October 1998

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions
journal, October 2014

The COSMO and COSMO-RS solvation models: The COSMO and COSMO-RS solvation models
journal, April 2011

Dielectric constants and densities of aqueous mixtures of 2-alkoxyethanols at 25.degree.C
journal, January 1988

On the calculation of electrostatic interactions in proteins
journal, August 1985

Convergence of Molecular and Macroscopic Continuum Descriptions of Ion Hydration
journal, August 2000

Theory of dielectric constant of aqueous solutions
journal, March 2002

On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi
journal, March 2013

Calculation of Solvation Free Energies with DCOSMO-RS
journal, December 2014

A stringent test of the cavity concept in continuum dielectrics
journal, November 1997

Classical electrostatics in biology and chemistry
journal, May 1995

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model
journal, April 2010

Electrostatic Interactions in Macromolecules: Theory and Applications
journal, June 1990

A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents
journal, October 1999

Quasichemical and structural analysis of polarizable anion hydration
journal, January 2010

Unravelling the solvent response to neutral and charged solutes
journal, January 2007

Electrostatic Interactions in Membranes and Proteins
journal, June 1986

Poisson-Boltzmann Calculations of Nonspecific Salt Effects on Protein-Protein Binding Free Energies
journal, March 2007

Introducing Charge Hydration Asymmetry into the Generalized Born Model
journal, March 2014

Continuum Solvation Model for Studying Protein Hydration Thermodynamics at High Temperatures
journal, November 1997

Continuum Solvation Models in the Linear Interaction Energy Method
journal, June 2006

Collins’s rule, Hofmeister effects and ionic dispersion interactions
journal, July 2014

Hydration free energy of water
journal, September 1995

The Dielectric Constant of Dioxane—Water Mixtures between 0 and 80°
journal, July 1936

Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface
journal, March 2016

Ionic solvation in water–cosolvent mixtures. Part 15.—Free energies of transfer of single ions from water into water–dimethylformamide mixtures
journal, January 1988

Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior
journal, March 2004

Ionic solvation in water + co-solvent mixtures. Part 6.—Free energies of transfer of single ions from water into water + dioxan mixtures
journal, January 1978

Dependence of ion hydration on the sign of the ion’s charge
journal, January 2005

Understanding the Surface Potential of Water
journal, April 2011

Analytical solution of the mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent
journal, July 1987

The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode
journal, February 1939

Solvation of complex molecules in a polar liquid: An integral equation theory
journal, June 1996

Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited
journal, May 2016

Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
journal, August 2002

The dielectric continuum solvent model adapted for treating preferential solvation effects
journal, September 2011

Ionic solvation in water + co-solvent mixtures
journal, October 1992

Reevaluation of the Born model of ion hydration
journal, December 1985

The linear free-energy relation between partition coefficients and the binding, and conformational perturbation of macromolecules by small organic compounds
journal, August 1968

Ion Solvation in Liquid Mixtures: Effects of Solvent Reorganization
journal, December 2012

Solvation of Fluoride Ions. 3. a Review of Fluoride Solvation Thermodynamics in Nonaqueous and Mixed Solvents
journal, January 1989

Dielectric behavior of DNA in water–organic co-solvent mixtures
journal, April 2006

Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations
journal, June 1997

Comparative study of generalized Born models: Protein dynamics
journal, April 2005

Polarization and charge transfer in the hydration of chloride ions
journal, January 2010

On the energy components governing molecular recognition in the framework of continuum approaches
journal, March 2015

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?
journal, October 2007

Ionic partial molar heat capacities in non-aqueous solvents
journal, January 1996

Continuum Solvation Models: What Else Can We Learn from Them?
journal, April 2010

Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers
journal, November 2009

Dielectric relaxation study of diethylsulfoxide/water mixtures
journal, June 2009

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
journal, December 2012

Ionic solvation in methanol + water mixtures. Free energies of transfer from water
journal, January 1973

Thermodynamics of ion solvation in water and propylene carbonate
journal, June 1970

Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations
journal, May 1989

Dielectric continuum assumption as a description of medium effects in binary solvent mixtures: implications for electron-transfer processes in cosolvent systems
journal, May 1991

The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics
journal, May 1994

A statistical mechanical description of biomolecular hydration
journal, January 1996

Length scales and interfacial potentials in ion hydration
journal, July 2013

Structure of tert -Butyl Alcohol−Water Mixtures Studied by the RISM Theory
journal, May 2002

The role of dipole—dipole interactions in the solvation of monoatomic monovalent ions in water on the basis of the mean spherical approximation
journal, August 1993

Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
journal, January 2009

Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies
journal, June 2009

Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis
journal, January 1988