Continuum polarizable force field within the Poisson-Boltzmann framework

Yu Hong Tan, Chunhu Tan, Junmei Wang, Ray Luo

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

We have developed and tested a complete set of nonbonded parameters for a continuum polarizable force field. Our analysis shows that the new continuum polarizable model is consistent with B3LYP/cc-pVTZ in modeling electronic response upon variation of dielectric environment. Comparison with experiment also shows that the new continuum polarizable model is reasonable, with accuracy similar to that of B3LYP/cc-pVTZ in reproduction of dipole moments of selected organic molecules in the gas phase. We have further tested the validity to interchange the Amber van der Waals parameters between the explicit and continuum polarizable force fields with a series of dimers. It can be found that the continuum polarizable model agrees well with MP2/cc-pVTZ, with deviations in dimer binding energies less than 0.9 kcal/mol in the aqueous dielectric environment. Finally, we have optimized atomic cavity radii with respect to experimental solvation free energies of 177 training molecules. To validate the optimized cavity radii, we have tested these parameters against 176 test molecules. It is found that the optimized Poisson-Boltzmann atomic cavity radii transfer well from the training set to the test set, with an overall root-mean-square deviation of 1.30 kcal/mol, an unsigned average error of 1.07 kcal/mol, and a correlation coefficient of 92% for all 353 molecules in both the training and test sets. Given the development documented here, the next natural step is the construction of a full protein/nucleic acid force field within the new continuum polarization framework.

Original languageEnglish (US)
Pages (from-to)7675-7688
Number of pages14
JournalJournal of Physical Chemistry B
Volume112
Issue number25
DOIs
StatePublished - Jun 26 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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