Applications of Molecular Modelling

The determination of molecular structure is the simplest application of molecular modelling. Most liquid crystal molecules are found to have a number of conformations which are thermally accessible at room temperature. 

This extension in the laboratory can be seen as the fantastic hypothesis testing application of molecular modeling. It is rare to find a chemical problem where there are not at least a few theories of the molecular mechanism involved. How many times has each of us heard steric affect or hydrogen bonding invoked as the explanation of a variety of experimental observations made at the bench level How useful would it be to be able to actually build accurate, quantitative models to investigate such ideas ... 

Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations. 

Goodman, J. M. 1998. Chemical Applications of Molecular Modeling. Cambridge Royal Society of Chemistry. 

Woods RJ. The application of molecular modeling techniques to the determination of oligosaccharide solution conformations. In Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 9. New York VCH, 1996 129-165. 

Molecular properties depend on molecular structures and, with appropriate methods and software, it is possible to compute these on the basis of structural information, established by experiment or computation (see Sections 2 and 3.2).18,155,156 This allows for the design of new materials with given properties and often is used for structure determination (see Section 3.2 for more examples in this area). Complex stabilities will be discussed separately and in detail in Section 3.5 the application of molecular modeling in the area of isomer distributions (conformational equilibria), in combination with experimental data (usually spectroscopy and chromatography), is discussed in Section 3.2. 

This chapter focuses on the application of molecular modeling to calculate, manipulate, and predict protein structures and functions. Concepts of structure similarity/ overlap, homology modeling, and molecular docking, which are special concerns of protein biochemists, are considered. Approaches to protein modeling by the use of two programs (Swiss-Pdb Viewer and KineMage) and two online servers (B and CE) are described. 

Chemical Applications of Molecular Modelling The Royal Society of Chemistry Cambridge, ISBN 0854045791 1998. 

The computer applications of molecular modelling using the principles of statistics and quantum mechanics have been developed successfully. They are a new domain for chemical engineering research. Some basic characteristics of the materials interaction can be calculated by molecular modelling based on information from data banks. 

This contribution on the application of molecular modeling is not intended as a detailed review of the theoretical research in the field [5, 6], rather just to give an... 

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