Molecular mechanics: Method and applications

Abstract

A short survey of the general principles and various applications of molecular mechanics (MM) is presented.The origin of molecular mechanics and its evolution is followed starting from “pre-computer” and the first computer-aided estimations of the structure and potential energy of simple molecular systems to the modern force fields and the large system computations.The problem of “classic mechanics” description of essentially quantum properties and processes is considered. Various approaches to a selection of force field mathematical expressions and parameters are reviewed. The relation between MM simplicity and “physical nature” of the properties and events is examined.The possibility of a priori predictions of the properties of large systems is discussed in view of modern improvements of MM scheme. Quantum chemistry contributions toMMdescription of complex molecular and biomolecular systems are considered.