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

Journal Article · Tue Mar 07 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4977037· OSTI ID:1349362

^[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

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1349362

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 146 Journal Issue: 9; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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References (98)

Charge Asymmetries in Hydration of Polar Solutes Mobley, David L.; Barber, Alan E.; Fennell, Christopher J. The Journal of Physical Chemistry B, Vol. 112, Issue 8 https://doi.org/10.1021/jp709958f	journal	February 2008
Using simulation to study solvation in water Lynden-Bell, R. M.; Rasaiah, J. C.; Noworyta, J. P. Pure and Applied Chemistry, Vol. 73, Issue 11 https://doi.org/10.1351/pac200173111721	journal	January 2001
Electrostatics of nanosystems: Application to microtubules and the ribosome Baker, N. A.; Sept, D.; Joseph, S. Proceedings of the National Academy of Sciences, Vol. 98, Issue 18, p. 10037-10041 https://doi.org/10.1073/pnas.181342398	journal	August 2001
Role of Local Response in Ion Solvation: Born Theory and Beyond Remsing, Richard C.; Weeks, John D. The Journal of Physical Chemistry B, Vol. 120, Issue 26 https://doi.org/10.1021/acs.jpcb.6b02238	journal	April 2016
Application of the mean spherical approximation to describe the Gibbs solvation energies of monovalent monoatomic ions in polar solvents Blum, L.; Fawcett, W. R. The Journal of Physical Chemistry, Vol. 96, Issue 1 https://doi.org/10.1021/j100180a076	journal	January 1992
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent Tomasi, Jacopo; Persico, Maurizio Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a013	journal	November 1994
Dielectric Constants of some Organic Solvent-Water Mixtures at Various Temperatures Akerlof, Gosta Journal of the American Chemical Society, Vol. 54, Issue 11 https://doi.org/10.1021/ja01350a001	journal	November 1932
Nonexponential solvation dynamics of simple liquids and mixtures Jarzeba, Wlodzimierz; Walker, Gilbert C.; Johnson, Alan E. Chemical Physics, Vol. 152, Issue 1-2 https://doi.org/10.1016/0301-0104(91)80034-f	journal	April 1991
Preferential solvation of spherical ions in binary DMSO/benzene mixtures Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina The Journal of Chemical Physics, Vol. 130, Issue 2 https://doi.org/10.1063/1.3010707	journal	January 2009
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model Sundararaman, Ravishankar; Goddard, William A. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907731	journal	February 2015
Multistate Gaussian Model for Electrostatic Solvation Free Energies Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. Journal of the American Chemical Society, Vol. 119, Issue 36 https://doi.org/10.1021/ja971148u	journal	September 1997
Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions Kirkwood, John G. The Journal of Chemical Physics, Vol. 2, Issue 7 https://doi.org/10.1063/1.1749489	journal	July 1934
Dielectric relaxation studies of aqueous N,N-dimethylformamide using a picosecond time domain technique Kumbharkhane, A. C.; Puranik, S. M.; Mehrotra, S. C. Journal of Solution Chemistry, Vol. 22, Issue 3 https://doi.org/10.1007/bf00649245	journal	March 1993
Local molecular field theory for the treatment of electrostatics Rodgers, Jocelyn M.; Weeks, John D. Journal of Physics: Condensed Matter, Vol. 20, Issue 49 https://doi.org/10.1088/0953-8984/20/49/494206	journal	November 2008
Electrostatic fluctuations in cavities within polar liquids and thermodynamics of polar solvation Martin, Daniel R.; Matyushov, Dmitry V. Physical Review E, Vol. 78, Issue 4 https://doi.org/10.1103/physreve.78.041206	journal	October 2008
Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur Chamberlin, Adam C.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 112, Issue 10 https://doi.org/10.1021/jp076682v	journal	March 2008
Fast summation boundary element method for calculating solvation free energies of macromolecules Purisima, Enrico O. Journal of Computational Chemistry, Vol. 19, Issue 13 https://doi.org/10.1002/(sici)1096-987x(199810)19:13<1494::aid-jcc6>3.0.co;2-l	journal	October 1998
Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions Bardhan, Jaydeep P.; Knepley, Matthew G. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4897324	journal	October 2014
The COSMO and COSMO-RS solvation models: The COSMO and COSMO-RS solvation models Klamt, Andreas Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5 https://doi.org/10.1002/wcms.56	journal	April 2011
Dielectric constants and densities of aqueous mixtures of 2-alkoxyethanols at 25.degree.C Douheret, Gerard; Pal, Amalendu Journal of Chemical & Engineering Data, Vol. 33, Issue 1 https://doi.org/10.1021/je00051a014	journal	January 1988
On the calculation of electrostatic interactions in proteins Gilson, Michael K.; Rashin, Alexander; Fine, Richard Journal of Molecular Biology, Vol. 184, Issue 3 https://doi.org/10.1016/0022-2836(85)90297-9	journal	August 1985
Convergence of Molecular and Macroscopic Continuum Descriptions of Ion Hydration Ashbaugh, Henry S. The Journal of Physical Chemistry B, Vol. 104, Issue 31 https://doi.org/10.1021/jp0015067	journal	August 2000
Theory of dielectric constant of aqueous solutions Suresh, S. J.; Naik, V. M. The Journal of Chemical Physics, Vol. 116, Issue 10 https://doi.org/10.1063/1.1445112	journal	March 2002
On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi Li, Lin; Li, Chuan; Zhang, Zhe Journal of Chemical Theory and Computation, Vol. 9, Issue 4 https://doi.org/10.1021/ct400065j	journal	March 2013
Calculation of Solvation Free Energies with DCOSMO-RS Klamt, Andreas; Diedenhofen, Michael The Journal of Physical Chemistry A, Vol. 119, Issue 21 https://doi.org/10.1021/jp511158y	journal	December 2014
A stringent test of the cavity concept in continuum dielectrics Papazyan, Arno; Warshel, Arieh The Journal of Chemical Physics, Vol. 107, Issue 19 https://doi.org/10.1063/1.475059	journal	November 1997
Classical electrostatics in biology and chemistry Honig, B.; Nicholls, A. Science, Vol. 268, Issue 5214 https://doi.org/10.1126/science.7761829	journal	May 1995
Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model Corbeil, Christopher R.; Sulea, Traian; Purisima, Enrico O. Journal of Chemical Theory and Computation, Vol. 6, Issue 5 https://doi.org/10.1021/ct9006037	journal	April 2010
Electrostatic Interactions in Macromolecules: Theory and Applications Sharp, K. A.; Honig, B. Annual Review of Biophysics and Biophysical Chemistry, Vol. 19, Issue 1 https://doi.org/10.1146/annurev.bb.19.060190.001505	journal	June 1990
A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents Vath, Peter; Zimmt, Matthew B.; Matyushov, Dmitry V. The Journal of Physical Chemistry B, Vol. 103, Issue 43 https://doi.org/10.1021/jp990494q	journal	October 1999
Quasichemical and structural analysis of polarizable anion hydration Rogers, David M.; Beck, Thomas L. The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3280816	journal	January 2010
Unravelling the solvent response to neutral and charged solutes Fedorov, Maxim V.; Kornyshev, Alexei A. Molecular Physics, Vol. 105, Issue 1 https://doi.org/10.1080/00268970601110316	journal	January 2007
Electrostatic Interactions in Membranes and Proteins Honig, B. H.; Hubbell, W. L.; Flewelling, R. F. Annual Review of Biophysics and Biophysical Chemistry, Vol. 15, Issue 1 https://doi.org/10.1146/annurev.bb.15.060186.001115	journal	June 1986
Poisson-Boltzmann Calculations of Nonspecific Salt Effects on Protein-Protein Binding Free Energies Bertonati, Claudia; Honig, Barry; Alexov, Emil Biophysical Journal, Vol. 92, Issue 6 https://doi.org/10.1529/biophysj.106.092122	journal	March 2007
Introducing Charge Hydration Asymmetry into the Generalized Born Model Mukhopadhyay, Abhishek; Aguilar, Boris H.; Tolokh, Igor S. Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct4010917	journal	March 2014
Continuum Solvation Model for Studying Protein Hydration Thermodynamics at High Temperatures Elcock, Adrian H.; McCammon, J. Andrew The Journal of Physical Chemistry B, Vol. 101, Issue 46 https://doi.org/10.1021/jp971903q	journal	November 1997
Continuum Solvation Models in the Linear Interaction Energy Method Carlsson, Jens; Andér, Martin; Nervall, Martin The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp056929t	journal	June 2006
Collins’s rule, Hofmeister effects and ionic dispersion interactions Duignan, Timothy T.; Parsons, Drew F.; Ninham, Barry W. Chemical Physics Letters, Vol. 608 https://doi.org/10.1016/j.cplett.2014.05.056	journal	July 2014
Hydration free energy of water Hummer, Gerhard; Pratt, Lawrence R.; Garcia, Angel E. The Journal of Physical Chemistry, Vol. 99, Issue 38 https://doi.org/10.1021/j100038a062	journal	September 1995
The Dielectric Constant of Dioxane—Water Mixtures between 0 and 80° Åkerlöf, Gösta; Short, Oliver A. Journal of the American Chemical Society, Vol. 58, Issue 7 https://doi.org/10.1021/ja01298a044	journal	July 1936
Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface Tabrizi, Amirhossein Molavi; Knepley, Matthew G.; Bardhan, Jaydeep P. Molecular Physics, Vol. 114, Issue 16-17 https://doi.org/10.1080/00268976.2016.1198503	journal	March 2016
Ionic solvation in water–cosolvent mixtures. Part 15.—Free energies of transfer of single ions from water into water–dimethylformamide mixtures Sidahmed, Ibrahim M.; Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 84, Issue 4 https://doi.org/10.1039/f19888401153	journal	January 1988
Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior Rajamani, Sowmianarayanan; Ghosh, Tuhin; Garde, Shekhar The Journal of Chemical Physics, Vol. 120, Issue 9 https://doi.org/10.1063/1.1644536	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 Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 74, Issue 0 https://doi.org/10.1039/f19787401569	journal	January 1978
Dependence of ion hydration on the sign of the ion’s charge Grossfield, Alan The Journal of Chemical Physics, Vol. 122, Issue 2 https://doi.org/10.1063/1.1829036	journal	January 2005
Understanding the Surface Potential of Water Kathmann, Shawn M.; Kuo, I-Feng William; Mundy, Christopher J. The Journal of Physical Chemistry B, Vol. 115, Issue 15 https://doi.org/10.1021/jp1116036	journal	April 2011
Analytical solution of the mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent Blum, L.; Wei, D. Q. The Journal of Chemical Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.453604	journal	July 1987
The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode Latimer, Wendell M.; Pitzer, Kenneth S.; Slansky, Cyril M. The Journal of Chemical Physics, Vol. 7, Issue 2 https://doi.org/10.1063/1.1750387	journal	February 1939
Solvation of complex molecules in a polar liquid: An integral equation theory Beglov, Dmitrii; Roux, Benoît The Journal of Chemical Physics, Vol. 104, Issue 21 https://doi.org/10.1063/1.471557	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 Reif, Maria M.; Hünenberger, Philippe H. The Journal of Physical Chemistry B, Vol. 120, Issue 33 https://doi.org/10.1021/acs.jpcb.6b02156	journal	May 2016
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model Sandberg, Lars; Casemyr, Rickard; Edholm, Olle The Journal of Physical Chemistry B, Vol. 106, Issue 32 https://doi.org/10.1021/jp020434b	journal	August 2002
The dielectric continuum solvent model adapted for treating preferential solvation effects Basilevsky, M. V.; Odinokov, A. V.; Nikitina, E. A. Journal of Electroanalytical Chemistry, Vol. 660, Issue 2 https://doi.org/10.1016/j.jelechem.2010.09.022	journal	September 2011
Ionic solvation in water + co-solvent mixtures Wells, Cecil F. Thermochimica Acta, Vol. 208 https://doi.org/10.1016/0040-6031(92)80175-v	journal	October 1992
Reevaluation of the Born model of ion hydration Rashin, Alexander A.; Honig, Barry The Journal of Physical Chemistry, Vol. 89, Issue 26 https://doi.org/10.1021/j100272a006	journal	December 1985
The linear free-energy relation between partition coefficients and the binding, and conformational perturbation of macromolecules by small organic compounds Helmer, Friederike.; Kiehs, Karl.; Hansch, Corwin. Biochemistry, Vol. 7, Issue 8 https://doi.org/10.1021/bi00848a023	journal	August 1968
Ion Solvation in Liquid Mixtures: Effects of Solvent Reorganization Nakamura, Issei; Shi, An-Chang; Wang, Zhen-Gang Physical Review Letters, Vol. 109, Issue 25 https://doi.org/10.1103/physrevlett.109.257802	journal	December 2012
Solvation of Fluoride Ions. 3. a Review of Fluoride Solvation Thermodynamics in Nonaqueous and Mixed Solvents Hefter, G. T. Reviews in Inorganic Chemistry, Vol. 10, Issue 1-3 https://doi.org/10.1515/revic.1989.10.1-3.185	journal	January 1989
Dielectric behavior of DNA in water–organic co-solvent mixtures Bonincontro, A.; Cametti, C.; Nardiello, B. Biophysical Chemistry, Vol. 121, Issue 1 https://doi.org/10.1016/j.bpc.2005.12.002	journal	April 2006
Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations Nina, Mafalda; Beglov, Dmitri; Roux, Benoît The Journal of Physical Chemistry B, Vol. 101, Issue 26 https://doi.org/10.1021/jp970736r	journal	June 1997
Comparative study of generalized Born models: Protein dynamics Fan, H.; Mark, A. E.; Zhu, J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0408857102	journal	April 2005
Polarization and charge transfer in the hydration of chloride ions Zhao, Zhen; Rogers, David M.; Beck, Thomas L. The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3283900	journal	January 2010
On the energy components governing molecular recognition in the framework of continuum approaches Li, Lin; Wang, Lin; Alexov, Emil Frontiers in Molecular Biosciences, Vol. 2 https://doi.org/10.3389/fmolb.2015.00005	journal	March 2015
Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models? Cerutti, David S.; Baker, Nathan A.; McCammon, J. Andrew The Journal of Chemical Physics, Vol. 127, Issue 15 https://doi.org/10.1063/1.2771171	journal	October 2007
Ionic partial molar heat capacities in non-aqueous solvents Marcus, Yizhak; Hefter, Glenn Journal of the Chemical Society, Faraday Transactions, Vol. 92, Issue 5 https://doi.org/10.1039/ft9969200757	journal	January 1996
Continuum Solvation Models: What Else Can We Learn from Them? Mennucci, Benedetta The Journal of Physical Chemistry Letters, Vol. 1, Issue 10 https://doi.org/10.1021/jz100506s	journal	April 2010
Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers Cai, Qin; Hsieh, Meng-Juei; Wang, Jun Journal of Chemical Theory and Computation, Vol. 6, Issue 1 https://doi.org/10.1021/ct900381r	journal	November 2009
Dielectric relaxation study of diethylsulfoxide/water mixtures Markarian, S. A.; Gabrielyan, L. S. Physics and Chemistry of Liquids, Vol. 47, Issue 3 https://doi.org/10.1080/00319100701824314	journal	June 2009
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Lipinski, Christopher A.; Lombardo, Franco; Dominy, Beryl W. Advanced Drug Delivery Reviews, Vol. 64 https://doi.org/10.1016/j.addr.2012.09.019	journal	December 2012
Ionic solvation in methanol + water mixtures. Free energies of transfer from water Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 69, Issue 0 https://doi.org/10.1039/f19736900984	journal	January 1973
Thermodynamics of ion solvation in water and propylene carbonate Salomon, Mark The Journal of Physical Chemistry, Vol. 74, Issue 12 https://doi.org/10.1021/j100706a019	journal	June 1970
Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations Jayaram, B.; Fine, Richard; Sharp, Kim The Journal of Physical Chemistry, Vol. 93, Issue 10 https://doi.org/10.1021/j100347a081	journal	May 1989
Dielectric continuum assumption as a description of medium effects in binary solvent mixtures: implications for electron-transfer processes in cosolvent systems Kolling, Orland W. The Journal of Physical Chemistry, Vol. 95, Issue 10 https://doi.org/10.1021/j100163a012	journal	May 1991
The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics Rick, Steven W.; Berne, B. J. Journal of the American Chemical Society, Vol. 116, Issue 9 https://doi.org/10.1021/ja00088a034	journal	May 1994
A statistical mechanical description of biomolecular hydration Hummer, Gerhard; García, Angel E.; Soumpasis, D. Mario Faraday Discuss., Vol. 103 https://doi.org/10.1039/fd9960300175	journal	January 1996
Length scales and interfacial potentials in ion hydration Shi, Yu; Beck, Thomas L. The Journal of Chemical Physics, Vol. 139, Issue 4 https://doi.org/10.1063/1.4814070	journal	July 2013
Structure of tert -Butyl Alcohol−Water Mixtures Studied by the RISM Theory Yoshida, Koji; Yamaguchi, Toshio; Kovalenko, Andriy The Journal of Physical Chemistry B, Vol. 106, Issue 19 https://doi.org/10.1021/jp013400x	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 Fawcett, W. Ronald; Blum, Lesser Journal of Electroanalytical Chemistry, Vol. 355, Issue 1-2 https://doi.org/10.1016/0022-0728(93)80366-p	journal	August 1993
Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains Allen, Erik C.; Rutledge, Gregory C. The Journal of Chemical Physics, Vol. 130, Issue 3 https://doi.org/10.1063/1.3055594	journal	January 2009
Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies Purisima, Enrico O.; Sulea, Traian The Journal of Physical Chemistry B, Vol. 113, Issue 24 https://doi.org/10.1021/jp9020799	journal	June 2009
Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis Gilson, Michael K.; Honig, Barry Proteins: Structure, Function, and Genetics, Vol. 4, Issue 1 https://doi.org/10.1002/prot.340040104	journal	January 1988
Quantifying Water Density Fluctuations and Compressibility of Hydration Shells of Hydrophobic Solutes and Proteins Sarupria, Sapna; Garde, Shekhar Physical Review Letters, Vol. 103, Issue 3 https://doi.org/10.1103/physrevlett.103.037803	journal	July 2009
Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in DelPhi Li, Chuan; Petukh, Marharyta; Li, Lin Journal of Computational Chemistry, Vol. 34, Issue 22 https://doi.org/10.1002/jcc.23340	journal	June 2013
Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures Barnes, Taylor A.; Kaminski, Jakub W.; Borodin, Oleg The Journal of Physical Chemistry C, Vol. 119, Issue 8 https://doi.org/10.1021/jp510882g	journal	January 2015
Physical Modeling of Aqueous Solvation Fennell, Christopher J.; Dill, Ken A. Journal of Statistical Physics, Vol. 145, Issue 2 https://doi.org/10.1007/s10955-011-0232-9	journal	June 2011
An Overview of Electrostatic Free Energy Computations for Solutions and Proteins Lin, Yen-Lin; Aleksandrov, Alexey; Simonson, Thomas Journal of Chemical Theory and Computation, Vol. 10, Issue 7 https://doi.org/10.1021/ct500195p	journal	June 2014
Ionic solvation in water–cosolvent mixtures. Part 11.—Free energies of transfer of single ions from water into water–urea mixtures Groves, Grahame S.; Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 81, Issue 12 https://doi.org/10.1039/f19858103091	journal	January 1985
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
Ionic solvation in water + cosolvent mixtures. Part 9.—Free energies of transfer of single ions from water into water + ethanol mixtures Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 80, Issue 9 https://doi.org/10.1039/f19848002445	journal	January 1984
Dielectric Constants: Ethanol—Diethyl Ether and Urea—Water Solutions between 0 and 50° Wyman, Jeffries Journal of the American Chemical Society, Vol. 55, Issue 10 https://doi.org/10.1021/ja01337a029	journal	October 1933
Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach Kovalenko, Andriy; Hirata, Fumio Chemical Physics Letters, Vol. 290, Issue 1-3 https://doi.org/10.1016/s0009-2614(98)00471-0	journal	June 1998
Ionic solvation in water + cosolvent mixtures. Part 10.—Free energies of transfer of single ions from water into water + ethanonitrile mixtures Groves, Grahame S.; Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 81, Issue 8 https://doi.org/10.1039/f19858101985	journal	January 1985
Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4752735	journal	September 2012
Ionic solvation in water + Co-solvent mixtures. Part 2.—Free energies of transfer of single ions from water into mixtures of water with acetone, isopropanol, glycerol or methanol Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0 https://doi.org/10.1039/f19747000694	journal	January 1974
Field strength dependence of dielectric saturation in liquid water Alper, Howard E.; Levy, Ronald M. The Journal of Physical Chemistry, Vol. 94, Issue 22 https://doi.org/10.1021/j100385a008	journal	November 1990
Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber Luchko, Tyler; Gusarov, Sergey; Roe, Daniel R. Journal of Chemical Theory and Computation, Vol. 6, Issue 3 https://doi.org/10.1021/ct900460m	journal	February 2010
Ionic solvation in water + co-solvent mixtures. Part 7.—Free energies of transfer of single ions from water into water + dimethylsulphoxide mixtures Wells, Cecil F. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 77, Issue 7 https://doi.org/10.1039/f19817701515	journal	January 1981
Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects Rocchia, Walter; Sridharan, Sundaram; Nicholls, Anthony Journal of Computational Chemistry, Vol. 23, Issue 1 https://doi.org/10.1002/jcc.1161	journal	November 2001
Dielectric friction as a mechanism for selectivity alteration in capillary electrophoresis using acetonitrile-water media Roy, Kimberly I.; Lucy, Charles A. ELECTROPHORESIS, Vol. 23, Issue 3 https://doi.org/10.1002/1522-2683(200202)23:3<383::aid-elps383>3.0.co;2-0	journal	February 2002

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