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204 related items for PubMed ID: 21974512

  • 1. Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.
    Bardhan JP, Knepley MG.
    J Chem Phys; 2011 Sep 28; 135(12):124107. PubMed ID: 21974512
    [Abstract] [Full Text] [Related]

  • 2. Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory.
    Bardhan JP.
    J Chem Phys; 2008 Oct 14; 129(14):144105. PubMed ID: 19045132
    [Abstract] [Full Text] [Related]

  • 3. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.
    Bardhan JP, Knepley MG, Anitescu M.
    J Chem Phys; 2009 Mar 14; 130(10):104108. PubMed ID: 19292524
    [Abstract] [Full Text] [Related]

  • 4. Analysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular binding.
    Kreienkamp AB, Liu LY, Minkara MS, Knepley MG, Bardhan JP, Radhakrishnan ML.
    Mol Based Math Biol; 2013 Jun 14; 1():124-150. PubMed ID: 24466561
    [Abstract] [Full Text] [Related]

  • 5. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
    [Abstract] [Full Text] [Related]

  • 6. Restoring charge asymmetry in continuum electrostatics calculations of hydration free energies.
    Purisima EO, Sulea T.
    J Phys Chem B; 2009 Jun 18; 113(24):8206-9. PubMed ID: 19459599
    [Abstract] [Full Text] [Related]

  • 7. Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.
    Bauer S, Mathias G, Tavan P.
    J Chem Phys; 2014 Mar 14; 140(10):104102. PubMed ID: 24628147
    [Abstract] [Full Text] [Related]

  • 8. Numerical solution of boundary-integral equations for molecular electrostatics.
    Bardhan JP.
    J Chem Phys; 2009 Mar 07; 130(9):094102. PubMed ID: 19275391
    [Abstract] [Full Text] [Related]

  • 9. Analytical electrostatics for biomolecules: beyond the generalized Born approximation.
    Sigalov G, Fenley A, Onufriev A.
    J Chem Phys; 2006 Mar 28; 124(12):124902. PubMed ID: 16599720
    [Abstract] [Full Text] [Related]

  • 10. Charging free energy calculations using the Generalized Solvent Boundary Potential (GSBP) and periodic boundary condition: a comparative analysis using ion solvation and oxidation free energy in proteins.
    Lu X, Cui Q.
    J Phys Chem B; 2013 Feb 21; 117(7):2005-18. PubMed ID: 23347181
    [Abstract] [Full Text] [Related]

  • 11. Implicit electrostatic solvent model with continuous dielectric permittivity function.
    Basilevsky MV, Grigoriev FV, Nikitina EA, Leszczynski J.
    J Phys Chem B; 2010 Feb 25; 114(7):2457-66. PubMed ID: 20166682
    [Abstract] [Full Text] [Related]

  • 12. Prediction of SAMPL-1 hydration free energies using a continuum electrostatics-dispersion model.
    Sulea T, Wanapun D, Dennis S, Purisima EO.
    J Phys Chem B; 2009 Apr 09; 113(14):4511-20. PubMed ID: 19267492
    [Abstract] [Full Text] [Related]

  • 13. Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.
    Zhao DX, Yu L, Gong LD, Liu C, Yang ZZ.
    J Chem Phys; 2011 May 21; 134(19):194115. PubMed ID: 21599052
    [Abstract] [Full Text] [Related]

  • 14. Implicit solvation based on generalized Born theory in different dielectric environments.
    Feig M, Im W, Brooks CL.
    J Chem Phys; 2004 Jan 08; 120(2):903-11. PubMed ID: 15267926
    [Abstract] [Full Text] [Related]

  • 15. Rapid boundary element solvation electrostatics calculations in folding simulations: successful folding of a 23-residue peptide.
    Totrov M, Abagyan R.
    Biopolymers; 2001 Jan 08; 60(2):124-33. PubMed ID: 11455546
    [Abstract] [Full Text] [Related]

  • 16. Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators.
    Bardhan JP, Knepley MG, Brune P.
    Mol Based Math Biol; 2015 Jan 08; 3(1):1-22. PubMed ID: 26273581
    [Abstract] [Full Text] [Related]

  • 17. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.
    Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG.
    J Chem Theory Comput; 2009 Sep 08; 5(9):2284-300. PubMed ID: 26616615
    [Abstract] [Full Text] [Related]

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  • 19. On removal of charge singularity in Poisson-Boltzmann equation.
    Cai Q, Wang J, Zhao HK, Luo R.
    J Chem Phys; 2009 Apr 14; 130(14):145101. PubMed ID: 19368474
    [Abstract] [Full Text] [Related]

  • 20. Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins.
    Bardhan JP.
    J Chem Phys; 2011 Sep 14; 135(10):104113. PubMed ID: 21932882
    [Abstract] [Full Text] [Related]

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