Molecular Modeling
Donald B. Boyd,
Donald B. Boyd
Indiana University-Purdue University at Indianapolis (IUPUI), Indianapolis, IN, United States
Search for more papers by this authorDonald B. Boyd,
Donald B. Boyd
Indiana University-Purdue University at Indianapolis (IUPUI), Indianapolis, IN, United States
Search for more papers by this authorFirst published: 15 July 2006
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.
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Further Reading
-
P. Comba,
T. W. Hambley,
B. Martin:
Molecular Modeling of Inorganic Compounds,
3rd ed.,
Wiley-VCH,
Weinheim
2009.
10.1002/9783527628124 Google Scholar
- S. Gupta: QSAR and Molecular Modeling Studies in Heterocyclic Drugs II. 1st ed., Springer, Heidelberg, 2006.
- H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers: Molecular Modeling, 3rd ed., Wiley-VCH, Weinheim 2008.
- J. H. Jensen: Molecular Modeling Basics, Taylor & Francis, Boca Raton 2010.
-
A. Kukol:
Molecular Modeling of Proteins,
Humana Press,
Totowa, NJ
2008.
10.1007/978-1-59745-177-2 Google Scholar
-
S. Profeta Jr.:
Molecular Modeling,
Kirk Othmer Encyclopedia of Chemical Technology,
5th edition,
vol. 16,
p. 490-529,
John Wiley & Sons,
Hoboken, NJ,
2006, online: DOI: 10.1002/0471238961.1315120516181506.a01.pub2.
10.1002/0471238961.1315120516181506.a01.pub2 Google Scholar
- T. Schlick: Molecular Modeling and Simulation: An Interdisciplinary Guide, 2nd ed., Springer New York, New York, NY 2010.
-
A. L. Tchougréeff;
Y. Chauvin;
W. N. Lipscomb:
Hybrid Methods of Molecular Modeling,
Springer,
Heidelberg
2008.
10.1007/978-1-4020-8189-7 Google Scholar
