A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts
10.1063/1.476697
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

We present herein an appraisal on the performance of the generalized Born (GB) model in estimating the solvation energies of small molecules and pKa shifts of dicarboxylic acids. The quality of the solvation energy results obtained with the GB model was exceedingly good as already reported in the literature but the pKa shift estimates fell short of expectations. Analysis of the problem on a simple prototype system revealed that with the GB model, the estimates of the two components, viz. the shielding and the self-energy terms, to be somewhat in error. These errors compensate each other in the calculation of solvation energies but affect the intramolecular interaction energies and hence pK shifts differently. We examine here the feasibility of introducing modifications to the GB model for a simultaneous evaluation of both solvation and intramolecular interaction energies.

Bibliography

Jayaram, B., Liu, Y., & Beveridge, D. L. (1998). A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts. The Journal of Chemical Physics, 109(4), 1465–1471.

Authors 3
  1. B. Jayaram (first)
  2. Y. Liu (additional)
  3. D. L. Beveridge (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 8:39 a.m.)
Deposited 1 year, 6 months ago (Feb. 11, 2024, 1:53 a.m.)
Indexed 4 weeks, 2 days ago (July 25, 2025, 7:01 a.m.)
Issued 27 years, 1 month ago (July 22, 1998)
Published 27 years, 1 month ago (July 22, 1998)
Published Print 27 years, 1 month ago (July 22, 1998)
Funders 0

None

@article{Jayaram_1998, title={A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476697}, DOI={10.1063/1.476697}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jayaram, B. and Liu, Y. and Beveridge, D. L.}, year={1998}, month=jul, pages={1465–1471} }