Theory of hybrid Quantum Mechanical Molecular Mechanical methods. An introduction to a way of treating complex chemical systems.

Abstract

A combined Quantum Mechanical (QM) and Molecular Mechanical (MM) method QM/MM seems a promising way to treat complex chemical systems. Rooted in the basic articles by Singh, & Kollman [Singh and Kollman, 1986] and Field, Bash, & Karplus [Field et al., 1990] we will introduce ourselves to the ideas and theory behind the QM/MM method. We will among other stuff discuss the following items.

The subject of the talk might be of interest to people dealing with both small organic systems in solution as well as to people trying to model large enzyme systems.

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This document was created by Thomas Lorenzen
This document was created on 1999-09-24