Theoretical alternatives to linear solvation energy relationships

Four computational alternatives to the experimentally-based linear solvatio n energy relationships (LSERs) have been presented and discussed: (a) Famin i and Wilson's theoretical linear solvation energy relationship (TLSER); (b ) Grigoras' molecular surface interactions (MSI) methodology; (c) the gener al interaction properties function (GIPF) by Murray et al.; and (d) Brenema n's transferable atom equivalent (TAE) technique. Famini and Wilson's TLSER resembles the LSER most closely; the other three emphasize properties of m olecular surfaces as the determining factor in noncovalent interactions. Th e GIPF and the TAE procedure (to a lesser extent) focus upon the electrosta tic potential on the molecular surface. The TLSER, MSI and GIPF approaches use relatively few descriptors, while Breneman has more than 100. The effec tiveness of all four methods is demonstrated. Each is able to represent con densed phase properties in terms of quantities calculated for individual mo lecules. (C) 1998 Elsevier Science B.V. All rights reserved.