Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1222508
- Alternate Identifier(s):
- OSTI ID: 1420696
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 13; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Bardhan, Jaydeep P., and Knepley, Matthew G. Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions. United States: N. p., 2014.
Web. doi:10.1063/1.4897324.
Bardhan, Jaydeep P., & Knepley, Matthew G. Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions. United States. https://doi.org/10.1063/1.4897324
Bardhan, Jaydeep P., and Knepley, Matthew G. 2014.
"Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions". United States. https://doi.org/10.1063/1.4897324.
@article{osti_1222508,
title = {Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions},
author = {Bardhan, Jaydeep P. and Knepley, Matthew G.},
abstractNote = {},
doi = {10.1063/1.4897324},
url = {https://www.osti.gov/biblio/1222508},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 141,
place = {United States},
year = {Tue Oct 07 00:00:00 EDT 2014},
month = {Tue Oct 07 00:00:00 EDT 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1063/1.4897324
Other availability
Cited by: 20 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Charge Asymmetries in Hydration of Polar Solutes
journal, February 2008
- Mobley, David L.; Barber, Alan E.; Fennell, Christopher J.
- The Journal of Physical Chemistry B, Vol. 112, Issue 8
Using simulation to study solvation in water
journal, January 2001
- Lynden-Bell, R. M.; Rasaiah, J. C.; Noworyta, J. P.
- Pure and Applied Chemistry, Vol. 73, Issue 11
Ions and Inhibitors in the Binding Site of HIV Protease: Comparison of Monte Carlo Simulations and the Linearized Poisson-Boltzmann Theory
journal, February 2009
- Boda, Dezső; Valiskó, Mónika; Henderson, Douglas
- Biophysical Journal, Vol. 96, Issue 4
Beyond the no-slip boundary condition
journal, October 2011
- Brenner, Howard
- Physical Review E, Vol. 84, Issue 4
Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior
journal, March 2004
- Rajamani, Sowmianarayanan; Ghosh, Tuhin; Garde, Shekhar
- The Journal of Chemical Physics, Vol. 120, Issue 9
Dependence of ion hydration on the sign of the ion’s charge
journal, January 2005
- Grossfield, Alan
- The Journal of Chemical Physics, Vol. 122, Issue 2
Understanding the Surface Potential of Water
journal, April 2011
- Kathmann, Shawn M.; Kuo, I-Feng William; Mundy, Christopher J.
- The Journal of Physical Chemistry B, Vol. 115, Issue 15
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
journal, May 1976
- Warshel, A.; Levitt, M.
- Journal of Molecular Biology, Vol. 103, Issue 2
The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode
journal, February 1939
- Latimer, Wendell M.; Pitzer, Kenneth S.; Slansky, Cyril M.
- The Journal of Chemical Physics, Vol. 7, Issue 2
Nonlocal Dielectric Saturation in Liquid Water
journal, November 1997
- Kornyshev, Alexei A.; Sutmann, Godehard
- Physical Review Letters, Vol. 79, Issue 18
Solvation effect on conformations of 1,2:dimethoxyethane: Charge-dependent nonlinear response in implicit solvent models
journal, January 2008
- Jha, Abhishek K.; Freed, Karl F.
- The Journal of Chemical Physics, Vol. 128, Issue 3
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
journal, November 1994
- Tomasi, Jacopo; Persico, Maurizio
- Chemical Reviews, Vol. 94, Issue 7
Electrostatics in biomolecular structure and dynamics
journal, May 1990
- Davis, Malcolm E.; McCammon, J. Andrew
- Chemical Reviews, Vol. 90, Issue 3
Incorporating Dipolar Solvents with Variable Density in Poisson-Boltzmann Electrostatics
journal, December 2008
- Azuara, Cyril; Orland, Henri; Bon, Michael
- Biophysical Journal, Vol. 95, Issue 12
Solvation of complex molecules in a polar liquid: An integral equation theory
journal, June 1996
- Beglov, Dmitrii; Roux, Benoît
- The Journal of Chemical Physics, Vol. 104, Issue 21
Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: Exact results for spherical inclusions
journal, September 2011
- Bardhan, Jaydeep P.; Knepley, Matthew G.
- The Journal of Chemical Physics, Vol. 135, Issue 12
Reevaluation of the Born model of ion hydration
journal, December 1985
- Rashin, Alexander A.; Honig, Barry
- The Journal of Physical Chemistry, Vol. 89, Issue 26
Nonlinear response effects in continuum models of the hydration of ions
journal, February 2002
- Sandberg, Lars; Edholm, Olle
- The Journal of Chemical Physics, Vol. 116, Issue 7
Accurate Evaluation of Electrostatics for Macromolecules in Solution
journal, January 2003
- Chern, I-Liang; Liu, Jian-Guo; Wang, Wei-Cheng
- Methods and Applications of Analysis, Vol. 10, Issue 2
Theory of the Poisson Green’s function for discontinuous dielectric media with an application to protein biophysics
journal, October 1985
- Shaw, P. B.
- Physical Review A, Vol. 32, Issue 4
Evolving interfaces via gradients of geometry-dependent interior Poisson problems: application to tumor growth
journal, February 2005
- Macklin, Paul; Lowengrub, John
- Journal of Computational Physics, Vol. 203, Issue 1
Macromolecular electrostatic energy within the nonlinear Poisson–Boltzmann equation
journal, February 1994
- Zhou, Huan‐Xiang
- The Journal of Chemical Physics, Vol. 100, Issue 4
Dipolar Poisson-Boltzmann Equation: Ions and Dipoles Close to Charge Interfaces
journal, August 2007
- Abrashkin, Ariel; Andelman, David; Orland, Henri
- Physical Review Letters, Vol. 99, Issue 7
Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation
journal, September 1990
- Sharp, Kim A.; Honig, Barry.
- The Journal of Physical Chemistry, Vol. 94, Issue 19
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions
journal, November 2005
- Rizzo, Robert C.; Aynechi, Tiba; Case, David A.
- Journal of Chemical Theory and Computation, Vol. 2, Issue 1
Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions
journal, July 1934
- Kirkwood, John G.
- The Journal of Chemical Physics, Vol. 2, Issue 7
Influence of nonlinear electrostatics on transfer energies between liquid phases: Charge burial is far less expensive than Born model
journal, August 2008
- Gong, H.; Hocky, G.; Freed, K. F.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 32
Novel Formulation of Nonlocal Electrostatics
journal, September 2004
- Hildebrandt, A.; Blossey, R.; Rjasanow, S.
- Physical Review Letters, Vol. 93, Issue 10
Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory
journal, October 2008
- Bardhan, Jaydeep P.
- The Journal of Chemical Physics, Vol. 129, Issue 14
Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations
journal, June 1997
- Nina, Mafalda; Beglov, Dmitri; Roux, Benoît
- The Journal of Physical Chemistry B, Vol. 101, Issue 26
Numerical solution of boundary-integral equations for molecular electrostatics
journal, March 2009
- Bardhan, Jaydeep P.
- The Journal of Chemical Physics, Vol. 130, Issue 9
Dynamical model of oscillatory zoning in plagioclase with nonlinear partition relation
journal, January 1996
- L'Heureux, Ivan; Fowler, Anthony D.
- Geophysical Research Letters, Vol. 23, Issue 1
Nonlocal nonlinear static dielectric response of polar liquids
journal, June 1998
- Kornyshev, Alexei A.; Sutmann, Godehard
- Journal of Electroanalytical Chemistry, Vol. 450, Issue 1
A phenomenological and extended continuum approach for modelling non-equilibrium flows
journal, July 2007
- Mizzi, S.; Barber, R. W.; Emerson, D. R.
- Continuum Mechanics and Thermodynamics, Vol. 19, Issue 5
Electrohydrodynamics and Surface Force Analysis in AFM Imaging of a Charged, Deformable Biological Membrane in a Dilute Electrolyte Solution
journal, December 2003
- Fan, Tai-Hsi; Fedorov, Andrei G.
- Langmuir, Vol. 19, Issue 26
Nonlinear Poisson Equation for Heterogeneous Media
journal, August 2012
- Hu, Langhua; Wei, Guo-Wei
- Biophysical Journal, Vol. 103, Issue 4
Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density Using Proximal Radial Distribution Functions
journal, June 2011
- Lin, Bin; Wong, Ka-Yiu; Hu, Char
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 13
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
journal, February 1994
- Sitkoff, Doree; Sharp, Kim A.; Honig, Barry
- The Journal of Physical Chemistry, Vol. 98, Issue 7
Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models
journal, August 2012
- Mukhopadhyay, Abhishek; Fenley, Andrew T.; Tolokh, Igor S.
- The Journal of Physical Chemistry B, Vol. 116, Issue 32
Langevin-Debye Model for Nonlinear Electrostatic Screening of Solvated Ions
journal, February 2009
- Gong, Haipeng; Freed, Karl F.
- Physical Review Letters, Vol. 102, Issue 5
On the Theory of Strong Electrolyte Solutions
journal, November 1934
- Kirkwood, John G.
- The Journal of Chemical Physics, Vol. 2, Issue 11
Electrostatic models in the theory of solutions
journal, January 1976
- Kharkats, Yu. I.; Kornyshev, A. A.; Vorotyntsev, M. A.
- Journal of the Chemical Society, Faraday Transactions 2, Vol. 72
Convergence of Molecular and Macroscopic Continuum Descriptions of Ion Hydration
journal, August 2000
- Ashbaugh, Henry S.
- The Journal of Physical Chemistry B, Vol. 104, Issue 31
Ueber Wärmeleitung in verdünnten Gasen
journal, January 1898
- Smoluchowski von Smolan, M.
- Annalen der Physik, Vol. 300, Issue 1
Gradient models in molecular biophysics: progress, challenges, opportunities
journal, January 2013
- Bardhan, Jaydeep P.
- Journal of the Mechanical Behavior of Materials, Vol. 22, Issue 5-6
Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins
journal, September 2011
- Bardhan, Jaydeep P.
- The Journal of Chemical Physics, Vol. 135, Issue 10
Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies
journal, June 2009
- Purisima, Enrico O.; Sulea, Traian
- The Journal of Physical Chemistry B, Vol. 113, Issue 24
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
journal, July 1983
- Brooks, Bernard R.; Bruccoleri, Robert E.; Olafson, Barry D.
- Journal of Computational Chemistry, Vol. 4, Issue 2
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
journal, February 1981
- Miertuš, S.; Scrocco, E.; Tomasi, J.
- Chemical Physics, Vol. 55, Issue 1
Biomolecular electrostatics—I want your solvation (model)
journal, January 2012
- Bardhan, Jaydeep P.
- Computational Science & Discovery, Vol. 5, Issue 1
A fast solver for nonlocal electrostatic theory in biomolecular science and engineering
conference, January 2011
- Bardhan, Jaydeep P.; Hildebrandt, Andreas
- Proceedings of the 48th Design Automation Conference on - DAC '11
Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model
journal, April 2010
- Corbeil, Christopher R.; Sulea, Traian; Purisima, Enrico O.
- Journal of Chemical Theory and Computation, Vol. 6, Issue 5
The electric potential of a macromolecule in a solvent: A fundamental approach
journal, November 1991
- Juffer, AndréH; Botta, Eugen F. F.; van Keulen, Bert A. M.
- Journal of Computational Physics, Vol. 97, Issue 1
Electrostatic Interactions in Macromolecules: Theory and Applications
journal, June 1990
- Sharp, K. A.; Honig, B.
- Annual Review of Biophysics and Biophysical Chemistry, Vol. 19, Issue 1
Unravelling the solvent response to neutral and charged solutes
journal, January 2007
- Fedorov, Maxim V.; Kornyshev, Alexei A.
- Molecular Physics, Vol. 105, Issue 1
On the origin of the electrostatic potential difference at a liquid-vacuum interface
journal, December 2008
- Harder, Edward; Roux, Benoît
- The Journal of Chemical Physics, Vol. 129, Issue 23
Adaptive Finite Element Modeling Techniques for the Poisson-Boltzmann Equation
journal, January 2012
- Holst, M.; McCammon, J. A.; Yu, Z.
- Communications in Computational Physics, Vol. 11, Issue 1
Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies
journal, September 2012
- Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee
- The Journal of Chemical Physics, Vol. 137, Issue 12
Implicit solvent models
journal, April 1999
- Roux, Benoı̂t; Simonson, Thomas
- Biophysical Chemistry, Vol. 78, Issue 1-2
Field strength dependence of dielectric saturation in liquid water
journal, November 1990
- Alper, Howard E.; Levy, Ronald M.
- The Journal of Physical Chemistry, Vol. 94, Issue 22
Symmetry breaking in induced-charge electro-osmosis over polarizable spheroids
journal, June 2007
- Yossifon, G.; Frankel, I.; Miloh, T.
- Physics of Fluids, Vol. 19, Issue 6
Variational Implicit Solvation with Poisson–Boltzmann Theory
journal, March 2014
- Zhou, Shenggao; Cheng, Li-Tien; Dzubiella, Joachim
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
An Accurate Surface Formulation for Biomolecule Electrostatics in Non-Ionic Solutions
conference, January 2005
- Altman, M. D.; Bardhan, J. P.; White, J. K.
- 2005 IEEE Engineering in Medicine and Biology 27th Annual Conference
Free Energy of Ionic Hydration
journal, January 1996
- Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E.
- The Journal of Physical Chemistry, Vol. 100, Issue 4
Introducing Charge Hydration Asymmetry into the Generalized Born Model
journal, March 2014
- Mukhopadhyay, Abhishek; Aguilar, Boris H.; Tolokh, Igor S.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation
journal, February 2013
- Guo, Zuojun; Li, Bo; Dzubiella, Joachim
- Journal of Chemical Theory and Computation, Vol. 9, Issue 3
The AGBNP2 Implicit Solvation Model
journal, July 2009
- Gallicchio, Emilio; Paris, Kristina; Levy, Ronald M.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 9