Inter- and intramolecular interactions. Inception and refinements of the SIBFA, molecular mechanics (SMM) procedure, a separable, polarizable methodology grounded on ab initio SCF/MP2 computations. Examples of applications to molecular recognition problems

Abstract

In this paper we first summarize the distinctive features of the the SIBFA (Sum of Interactions Between Fragments Ab initio computed) molecular mechanics procedure (1-10). An overview of its applications to molecular recognition problems in complexes of biological or pharmacological interest is presented. Recent refinements and enrichments that took place after 1991 are then exposed, along with ongoing applicatons in cadon-ligand, conformadonal analysis, the study of cooperative interactions in multiply hydrogen-bonded oligomers, and the integration with a Continuum reaction field procedure to study solvation.