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
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
.