THEORETICAL REPRESENTATION OF SOLVATION IN BIOCHEMICAL SYSTEMS - FROMDISCRETE SOLUTE-SOLVENT INTERACTIONS TO BULK SOLVATION

Authors
OROZCO M LOPEZ JM COLOMINES C ALHAMBRA C BUSQUETS MA LUQUE FJ
Citation
M. Orozco et al., THEORETICAL REPRESENTATION OF SOLVATION IN BIOCHEMICAL SYSTEMS - FROMDISCRETE SOLUTE-SOLVENT INTERACTIONS TO BULK SOLVATION, International journal of quantum chemistry, 60(6), 1996, pp. 1179-1187
Citations number
33
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
60
Issue
6
Year of publication
1996
Pages
1179 - 1187
Database
ISI
SICI code
0020-7608(1996)60:6<1179:TROSIB>2.0.ZU;2-6
Abstract
The interaction between solutes and simple solvents in dilute solution s is analyzed in a systematic way. Different theoretical methods to de scribe specific solute-solvent interactions and general solvation effe cts are presented. Finally, the importance of solvent-induced changes in solute properties is discussed through the use of mixed quantum mec hanics/classical mechanics strategies. (C) 1996 John Wiley & Sons, Inc .