Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

@inproceedings{Tannor1994AccurateFP,
  title={Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory},
  author={David J. Tannor and Bryan D. Marten and Robert B. Murphy and Richard A. Friesner and Doree Sitkoff and Anthony Nicholls and Barry Honig and Murco N. Ringnalda and William A. Goddard},
  year={1994}
}
In this paper, we combine high-level ab initio quantum chemical calculations with a continuum description of the solvent to obtain accurate solvation free energies of organic solutes in water. By using correlated wave functions at the generalized valence bondperfect pairing (GVB-PP) level, we are able to efficiently produce accurate gas-phase charge distributions. These are then used to obtain solvation energies in a self-consistent formalism which cycles through quantum chemical calculations… CONTINUE READING

Figures and Tables from this paper.

Citations

Publications citing this paper.
SHOWING 1-10 OF 101 CITATIONS, ESTIMATED 54% COVERAGE

Origin of the change in solvation enthalpy of the peptide group when neighboring peptide groups are added.

  • Proceedings of the National Academy of Sciences of the United States of America
  • 2009
VIEW 4 EXCERPTS
CITES BACKGROUND
HIGHLY INFLUENCED

Differential Geometry Based Multiscale Modeling of Solvation

VIEW 5 EXCERPTS
CITES METHODS & BACKGROUND
HIGHLY INFLUENCED

FILTER CITATIONS BY YEAR

1996
2019

CITATION STATISTICS

  • 4 Highly Influenced Citations

  • Averaged 8 Citations per year from 2017 through 2019