Continuum model calculations of solvation free energies: Accurate evaluation of electrostatic contributions

V. Mohan, M. E. Davis, J. A. McCammon, Bernard Pettitt

Research output: Contribution to journalArticle

121 Citations (Scopus)

Abstract

The electrostatic contributions to free energies of solvation of several small molecules have been calculated, treating the solvent as a statistical continuum. The computational method is based on solving the linearized Poisson-Boltzmann equation for the electrostatic potentials using the finite-difference scheme. A careful study of convergence indicates the importance of a fine grid spacing, as well as the short comings of rotational averaging. The computed free energies of solvation are in excellent agreement with the experimental results as well as the free energy perturbation calculations. The free energies of hydration of the natural nucleic acid bases are calculated and shown to be somewhat sensitive to charge model.

Original languageEnglish (US)
Pages (from-to)6428-6431
Number of pages4
JournalJournal of Physical Chemistry
Volume96
Issue number15
StatePublished - 1992
Externally publishedYes

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Solvation
Free energy
solvation
Electrostatics
free energy
electrostatics
continuums
evaluation
Boltzmann equation
Nucleic acids
nucleic acids
Computational methods
Hydration
Nucleic Acids
hydration
grids
spacing
perturbation
Molecules
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Continuum model calculations of solvation free energies : Accurate evaluation of electrostatic contributions. / Mohan, V.; Davis, M. E.; McCammon, J. A.; Pettitt, Bernard.

In: Journal of Physical Chemistry, Vol. 96, No. 15, 1992, p. 6428-6431.

Research output: Contribution to journalArticle

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