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Molecular Modeling

  1. Donald B. Boyd

Published Online: 15 JUL 2006

DOI: 10.1002/14356007.a16_a35.pub2

Ullmann's Encyclopedia of Industrial Chemistry

Ullmann's Encyclopedia of Industrial Chemistry

How to Cite

Boyd, D. B. 2006. Molecular Modeling. Ullmann's Encyclopedia of Industrial Chemistry. .

Author Information

  1. Indiana University-Purdue University at Indianapolis (IUPUI), Indianapolis, IN, United States

Publication History

  1. Published Online: 15 JUL 2006

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Abstract

The article contains sections titled:

1.Definitions
2.Purpose of Modeling
3.Brief History
4.Methodologies of Molecular Modeling
4.1.Computer Graphics
4.2.Databases
4.3.Conformational Modeling
4.4.Quantum Mechanical Modeling
4.5.Force Field Modeling
4.6.Statistical Modeling
4.7.Homology Modeling
4.8.Drug Design Modeling
5.Economic Aspects

Molecular modeling is used to understand the characteristics of molecules and to design new molecules in industry and elsewhere. The computer-based techniques of molecular modeling include molecular mechanics, molecular graphics, and many other methodologies of computational chemistry. Most large research-based companies involved in molecular science, particularly pharmaceutical companies, use molecular modeling daily.