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Volumn 40, Issue 6, 2009, Pages 2536-2566

Minimization of electrostatic free energy and the poisson-Boltzmann equation for molecular solvation with implicit solvent

Author keywords

Electrostatic free energy; Electrostatic potentials; Implicit solvent; Ionic concentrations; Nonlinear elliptic interface problems; The Poisson Boltzmann equation; Variational methods

Indexed keywords

BOLTZMANN EQUATION; BOUNDARY VALUE PROBLEMS; ELECTROSTATICS; FREE ENERGY; IONS; NONLINEAR EQUATIONS; POISSON DISTRIBUTION; SOLVATION; SOLVENTS;

EID: 70350480299     PISSN: 00361410     EISSN: 10957111     Source Type: Journal    
DOI: 10.1137/080712350     Document Type: Article
Times cited : (115)

References (32)
  • 1
    • 0035723018 scopus 로고    scopus 로고
    • Electrostatic potential inside ionic solutions confined by dielectrics: A variational approach
    • R. Allen, J.-P. Hansen, and S. Melchionna, Electrostatic potential inside ionic solutions confined by dielectrics: A variational approach, Phys. Chem. Chem. Phys., 3 (2001), pp. 4177-4186.
    • (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 4177-4186
    • Allen, R.1    Hansen, J.-P.2    Melchionna, S.3
  • 2
    • 34250928962 scopus 로고
    • Volumen und Hydratationswärme der Ionen
    • M. Z. Born, Volumen und Hydratationswärme der Ionen, Phys., 1 (1920), pp. 45-48.
    • (1920) Phys. , vol.1 , pp. 45-48
    • Born, M.Z.1
  • 3
    • 6244273869 scopus 로고    scopus 로고
    • Steric effects in electrolytes: A modified Poisson-Boltzmann equation
    • I. Borukhov, D. Andelman, and H. Orland, Steric effects in electrolytes: A modified Poisson-Boltzmann equation, Phys. Rev. Lett., 79 (1997), pp. 435-438.
    • (1997) Phys. Rev. Lett. , vol.79 , pp. 435-438
    • Borukhov, I.1    Andelman, D.2    Orland, H.3
  • 4
    • 0000264109 scopus 로고
    • A contribution to the theory of electrocapillarity
    • D. L. Chapman, A contribution to the theory of electrocapillarity, Phil. Mag., 25 (1913), pp. 475-481.
    • (1913) Phil. Mag. , vol.25 , pp. 475-481
    • Chapman, D.L.1
  • 5
    • 42449146150 scopus 로고    scopus 로고
    • Electrostatic free energy and its variations in implicit solvent models
    • J. Che, J. Dzubiella, B. Li, and J. A. McCammon, Electrostatic free energy and its variations in implicit solvent models, J. Phys. Chem. B, 112 (2008), pp. 3058-3069.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 3058-3069
    • Che, J.1    Dzubiella, J.2    Li, B.3    McCammon, J.A.4
  • 6
    • 84922776618 scopus 로고    scopus 로고
    • Physics of cellular materials: Basic electrostatics
    • T. Chou, Physics of cellular materials: Basic electrostatics, IPAM Lecture Notes (2002).
    • (2002) IPAM Lecture Notes
    • Chou, T.1
  • 8
    • 4243463817 scopus 로고
    • Electrostatics in biomolecular structure and dynamics
    • M. E. Davis and J. A. McCammon, Electrostatics in biomolecular structure and dynamics, Chem. Rev., 90 (1990), pp. 509-521.
    • (1990) Chem. Rev. , vol.90 , pp. 509-521
    • Davis, M.E.1    McCammon, J.A.2
  • 9
    • 0001166734 scopus 로고
    • Zur theorie der elektrolyte
    • P. Debye and E. Hückel, Zur theorie der elektrolyte, Physik. Zeitschr., 24 (1923), pp. 185-206.
    • (1923) Physik. Zeitschr. , vol.24 , pp. 185-206
    • Debye, P.1    Hückel, E.2
  • 10
    • 0000134186 scopus 로고
    • A theory of the stability of strongly charged lyophobic sols and the coalescence of strongly charged particles in electrolytic solution
    • B. Derjaguin and L. Landau, A theory of the stability of strongly charged lyophobic sols and the coalescence of strongly charged particles in electrolytic solution, Acta Phys.-Chim. USSR, 14 (1941), pp. 633-662.
    • (1941) Acta Phys.-Chim. USSR , vol.14 , pp. 633-662
    • Derjaguin, B.1    Landau, L.2
  • 11
    • 33750208626 scopus 로고
    • The Poisson-Boltzmann equation and its applications to polyelectrolytes
    • M. Fixman, The Poisson-Boltzmann equation and its applications to polyelectrolytes, J. Chem. Phys., 70 (1979), pp. 4995-5005.
    • (1979) J. Chem. Phys. , vol.70 , pp. 4995-5005
    • Fixman, M.1
  • 12
    • 0031578985 scopus 로고    scopus 로고
    • On the variational approach to Poisson-Boltzmann free energies
    • F. Fogolari and J. M. Briggs, On the variational approach to Poisson-Boltzmann free energies, Chem. Phys. Lett., 281 (1997), pp. 135-139.
    • (1997) Chem. Phys. Lett. , vol.281 , pp. 135-139
    • Fogolari, F.1    Briggs, J.M.2
  • 13
    • 0032937077 scopus 로고    scopus 로고
    • Biomolecular electrostatics with the linearized Poisson-Boltzmann equation
    • F. Fogolari, P. Zuccato, G. Esposito, and P. Viglino, Biomolecular electrostatics with the linearized Poisson-Boltzmann equation, Biophys. J., 76 (1999), pp. 1-16.
    • (1999) Biophys. J. , vol.76 , pp. 1-16
    • Fogolari, F.1    Zuccato, P.2    Esposito, G.3    Viglino, P.4
  • 15
    • 0001585447 scopus 로고
    • Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation
    • M. K. Gilson, M. E. Davis, B. A. Luty, and J. A. McCammon, Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation, J. Phys. Chem., 97 (1993), pp. 3591-3600.
    • (1993) J. Phys. Chem. , vol.97 , pp. 3591-3600
    • Gilson, M.K.1    Davis, M.E.2    Luty, B.A.3    McCammon, J.A.4
  • 16
    • 0000555535 scopus 로고
    • Sur la constitution de la charge électrique a la surface d'un électrolyte
    • M. Gouy, Sur la constitution de la charge électrique a la surface d'un électrolyte, J. de Phys., 9 (1910), pp. 457-468.
    • (1910) J. De Phys. , vol.9 , pp. 457-468
    • Gouy, M.1
  • 17
    • 27144537557 scopus 로고
    • The electrical double layer and the theory of electrocapillarity
    • D. C. Grahame, The electrical double layer and the theory of electrocapillarity, Chem. Rev., 32 (1947), pp. 441-501.
    • (1947) Chem. Rev. , vol.32 , pp. 441-501
    • Grahame, D.C.1
  • 18
    • 38949141177 scopus 로고    scopus 로고
    • Continuum molecular electrostatics, salt effects and counterion binding-A review of the Poisson-Boltzmann model and its modifications
    • P. Grochowski and J. Trylska, Continuum molecular electrostatics, salt effects and counterion binding-A review of the Poisson-Boltzmann model and its modifications, Biopolymers, 89 (2008), pp. 93-113.
    • (2008) Biopolymers , vol.89 , pp. 93-113
    • Grochowski, P.1    Trylska, J.2
  • 19
    • 0001354663 scopus 로고    scopus 로고
    • Effective interactions between electric double layers
    • J.-P. Hansen and H. Löwen, Effective interactions between electric double layers, Annu. Rev. Phys. Chem., 51 (2000), pp. 209-242.
    • (2000) Annu. Rev. Phys. Chem. , vol.51 , pp. 209-242
    • Hansen, J.-P.1    Löwen, H.2
  • 20
    • 0030127818 scopus 로고    scopus 로고
    • A simple statistical mechanical approach to the free energy of the electric double layer including the excluded volume effect
    • V. Kralj-Iglic and A. Iglic, A simple statistical mechanical approach to the free energy of the electric double layer including the excluded volume effect, J. Phys. II (France), 6 (1996), pp. 477-491.
    • (1996) J. Phys. II (France) , vol.6 , pp. 477-491
    • Kralj-Iglic, V.1    Iglic, A.2
  • 21
    • 0001952156 scopus 로고
    • Regular points for elliptic equations with discontinuous coefficients
    • W. Littman, G. Stampacchia, and H. F. Weinberger, Regular points for elliptic equations with discontinuous coefficients, Ann. Scuola Norm. Sup. Pisa, 3 (1963), pp. 43-77.
    • (1963) Ann. Scuola Norm. Sup. Pisa , vol.3 , pp. 43-77
    • Littman, W.1    Stampacchia, G.2    Weinberger, H.F.3
  • 22
    • 33845910351 scopus 로고    scopus 로고
    • Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals
    • B. Lu, X. Cheng, T. Hou, and J. A. McCammon, Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals, J. Chem. Phys., 123 (2005), p. 084904.
    • (2005) J. Chem. Phys. , vol.123 , pp. 084904
    • Lu, B.1    Cheng, X.2    Hou, T.3    McCammon, J.A.4
  • 23
    • 33845868249 scopus 로고    scopus 로고
    • Order N algorithm for computation of electrostatic interaction in biomolecular systems
    • B. Lu, X. Cheng, J. Huang, and J. A. McCammon, Order N algorithm for computation of electrostatic interaction in biomolecular systems, PNAS, 103 (2006), pp. 19314-19319.
    • (2006) PNAS , vol.103 , pp. 19314-19319
    • Lu, B.1    Cheng, X.2    Huang, J.3    McCammon, J.A.4
  • 24
    • 21244431972 scopus 로고    scopus 로고
    • Computation of electrostatic forces between solvated molecules determined by Poisson-boltzmann equations using a boundary element method
    • B. Lu, D. Zhang, and J. A. McCammon, Computation of electrostatic forces between solvated molecules determined by Poisson-boltzmann equations using a boundary element method, J. Chem. Phys., 122 (2005), p. 214102.
    • (2005) J. Chem. Phys. , vol.122 , pp. 214102
    • Lu, B.1    Zhang, D.2    McCammon, J.A.3
  • 25
    • 0004294298 scopus 로고
    • Princeton University Press, Princeton, NJ
    • E. J. MacShane, Integration, Princeton University Press, Princeton, NJ, 1947.
    • (1947) Integration
    • MacShane, E.J.1
  • 26
    • 35648964150 scopus 로고
    • Variational approach to the electrostatic free energy in charged colloidal suspensions: General theory for open systems
    • E. S. Reiner and C. J. Radke, Variational approach to the electrostatic free energy in charged colloidal suspensions: General theory for open systems, J. Chem. Soc. Faraday Trans., 86 (1990), pp. 3901-3912.
    • (1990) J. Chem. Soc. Faraday Trans. , vol.86 , pp. 3901-3912
    • Reiner, E.S.1    Radke, C.J.2
  • 27
    • 0032968133 scopus 로고    scopus 로고
    • Implicit solvent models
    • B. Roux and T. Simonson, Implicit solvent models, Biophys. Chem., 78 (1999), pp. 1-20.
    • (1999) Biophys. Chem. , vol.78 , pp. 1-20
    • Roux, B.1    Simonson, T.2
  • 28
    • 33751552991 scopus 로고
    • Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation
    • K. A. Sharp and B. Honig, Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation, J. Phys. Chem., 94 (1990), pp. 7684-7692.
    • (1990) J. Phys. Chem. , vol.94 , pp. 7684-7692
    • Sharp, K.A.1    Honig, B.2
  • 29
    • 0025283002 scopus 로고
    • Electrostatic interactions in macromolecules: Theory and applications
    • K. A. Sharp and B. Honig, Electrostatic interactions in macromolecules: Theory and applications, Annu. Rev. Biophys. Biophys. Chem., 19 (1990), pp. 301-332.
    • (1990) Annu. Rev. Biophys. Biophys. Chem. , vol.19 , pp. 301-332
    • Sharp, K.A.1    Honig, B.2
  • 32
    • 0004021335 scopus 로고
    • 6th ed., Springer-Verlag, Berlin
    • K. Yosida, Functional Analysis, 6th ed., Springer-Verlag, Berlin, 1994.
    • (1994) Functional Analysis
    • Yosida, K.1


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