Computational chemistry empirical force fields

Dinur U and A T Hagler 1991. New Approaches to Empirical Force Fields. In K B Lipkowitz and D B Boyd (Editors). Reviews in Computational Chemistry Volmne 2. New York, VCH Publishers, pp. 99-164. 

Dinur U, Hagler AT. New approaches to empirical force fields. In Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 2. New York VCH, 1991 99 164. 

Other important and effective approaches to computational chemistry are those called Empirical Force-Field methods (EFF methods), based on a mechanistic view of the molecule in terms of force constants of bonds, bending, torsion and other special interaction terms. The set of force constants constitutes a field of empirical parameters used for the calculation of molecular geometries and energies. 

Substituent steric descriptor calculated from standard enthalpy of formation obtained by computational chemistry using empirical force field methods. It is defined by the following relationship [Beckaus, 1978 Giese and Beckaus, 1978] ... 

Our aim in this chapter will be to establish the basic elements of those quantum mechanical methods that are most widely used in molecular modelling. We shall assume some familiarity with the elementary concepts of quantum mechanics as found in most general physical chemistry textbooks, but little else other than some basic mathematics (see Section 1.10). There are also many excellent introductory texts to quantum mechanics. In Chapter 3 we then build upon this chapter and consider more advanced concepts. Quantum mechanics does, of course, predate the first computers by many years, and it is a tribute to the pioneers in the field that so many of the methods in common use today are based upon their efforts. The early applications were restricted to atomic, diatomic or highly symmetrical systems which could be solved by hand. The development of quantum mechanical techniques that are more generally applicable and that can be implemented on a computer (thereby eliminating the need for much laborious hand calculation) means that quantum mechanics can now be used to perform calculations on molecular systems of real, practical interest. Quantum mechanics explicitly represents the electrons in a calculation, and so it is possible to derive properties that depend upon the electronic distribution and, in particular, to investigate chemical reactions in which bonds are broken and formed. These qualities, which differentiate quantum mechanics from the empirical force field methods described in Qiapter 4, will be emphasised in our discussion of typical applications. 

Another growing field of interest is carbohydrate chemistry. Because of the conformational diversity of these molecules, there is much to be explored by means of computational chemistry. In Chapter 3, Professor Robert J. Woods provides an overview of the molecular modeling techniques as applied to this ubiquitous class of compounds. Historically, few empirical force fields were... 

Mackerell, A. D. 2004. Empirical force fields for biological macromolecules Overview and issues. Journal of Computational Chemistry. 25, 1584. 

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