A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution

Published

Journal Article

The solvation free energies for acetic acids in the anti/syn conformations in water solution have been computed by the novel QM/MM approach combined with the theory of energy representation (QM/MM-ER). To examine the accuracy of the methodology, we have compared the results with those given by experiments and other theoretical calculations. The solvation free energies computed by the QM/MM-ER approach are in reasonable agreement with corresponding experimental values. The free energy difference between the anti and syn conformers also agrees well with the results of AM1/TIP3P or RISM-SCF calculations. © 2005 Elsevier B.V. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Hori, T; Takahashi, H; Nakano, M; Nitta, T; Yang, W

Published Date

  • February 15, 2006

Published In

Volume / Issue

  • 419 / 1-3

Start / End Page

  • 240 - 244

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/j.cplett.2005.11.096

Citation Source

  • Scopus