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

摘要

The interaction between solutes and simple solvents in dilute solutions is analyzed in a systematic way. Different theoretical methods to describe specific solute-solvent interactions and general solvation effects are presented. Finally, the importance of solvent-induced changes in solute properties is discussed through the use of mixed quantum mechanics/classical mechanics strategies. (C) 1996 John Wiley & Sons, Inc. [References: 33]