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