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.

molecular modeling

[mə′lek·yə·lər ′mäd·liŋ]
(chemistry)
The use of computers for the simulation of chemical entities and processes.
References in periodicals archive ?
Molecular Modeling Suite For the Fraunhofer Institute IME SP a possible complete, extensible and flexible molecular modeling package for the drug design area, including the widest possible range of ligand and structure-based methods should be procured with appropriate licenses.
Molecular modeling for the design of novel performance chemicals and materials.
of Copenhagen) details the theory graduate students in chemistry, physics, biochemistry, and chemical engineering need to understand molecular modeling programs and research results.
drug developed and marketed by Roche and Trimeris, but uses a different molecular modeling.
The company's Molecular Images Consortium, which develops software for protein crystallography and molecular modeling, has become the Automatic Structure Consortium.
This new market research study analyzes the core technologies, applications, and advantages of molecular modeling for nanotechnology.
This presentation will describe some applications of molecular modeling to the products of the reaction of household chlorine bleach with phenolic compounds.
In recent years, pharmaceutical researchers have used computer-aided molecular modeling to alter molecular structures or design new molecules that eventually lead to new drugs.
The molecular modeling system has proved itself as a research tool, Venanzi says.
His research is divided between theory and practice of transition metal coordination chemistry, molecular modeling, thermodynamics, kinetics and mechanisms on the one hand, and synthesis, metal-based template reactions, catalysis and magnetochemistry on the other.
detail how molecular modeling can be applied to inorganic and coordination compounds.
One of the goals of molecular modeling is to allow the chemist to test his ideas or screen numerous possible candidates for desirable properties far more quickly and cheaply that he could do so in the lab.

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