| Share

molecular modeling

molecular modeling, the computer simulation, by various means, of chemical structures or processes. Special computer-graphics programs can display three-dimensional images of molecular structures and chemical processes, showing the distances and angles of chemical bonds and the modifications that result when atoms or groups of atoms are introduced or substituted. In computer-assisted organic synthesis, the molecular structure of a compound is analyzed to discover how it might be synthesized; special databases can be searched for all occurrences of a particular molecular substructure and for ways to achieve a particular molecular transformation. Calculation-based modeling uses theoretical chemistry and complex mathematical equations to optimize chemical reactions by predicting such things as the energy required or released by reaction between two molecules. Molecular modeling has altered the way research is conducted. When results can be predicted before experiments are performed, experiments that have the highest probability of success can be chosen, potentially reducing the cost of research.

The Columbia Electronic Encyclopedia, 6th ed. Copyright © 2012, Columbia University Press. All rights reserved.

More on molecular modeling from Infoplease:

See more Encyclopedia articles on: Chemistry: General

Premium Partner Content
HighBeam Research
Documents Images and Maps Reference
(from Newspapers, Magazines, Journals, Newswires, Transcripts and Books)

Research our extensive archive of more than 80 million articles from 6,500 publications.

Additional search results provided by HighBeam Research, LLC. © Copyright 2005. All rights reserved.

24 X 7

Private Tutor

Click Here for Details
24 x 7 Tutor Availability
Unlimited Online Tutoring
1-on-1 Tutoring