molecular modeling

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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]
The use of computers for the simulation of chemical entities and processes.
References in periodicals archive ?
Owners, managers, and research scientists from the pulp and paper industry met with university professors and their graduate students to spend two exhilarating days wedding the molecular modelling of atoms and molecules to the macroscopic problems of paper mills.
Tony) Whitehead, FCIC, of McGill University opened the session on molecular modelling.
van de Ven gave a flow diagram relating modelling to industry, for water treatment, surfaces, bleaching, de-inking, and sheet forming: Whitehead discussed molecular modelling for several systems and remarked how modelling ideas could aid experiment: from surfactants for explosives, transition states in oncological reactions, to surface adsorption and nano-structures.
Celia Williams of the University of South Dakota interpreted PM3 molecular modelling of inter- and intra-molecular hydrogen bonding of sunscreen paper stabilizers and their use and utility.
Karen Stack of the University of Tasmania discussed molecular modelling to understand pitch deposition and interactions with fixatives; pitch deposition costs the industry millions a year, depending on the tree source of paper and climatic conditions.
Roger Gaudreault, MCIC, of the Cascades Research and Development Centre showed salt is needed for PEO (polyethylene oxide) and cofactors to associate and flocculate microcrystalline cellulose, using molecular modelling.
It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modelling techniques and software currently available.
Through this collaboration, P&GP will gain access to our extensive suite of world class drug discovery tools and to our considerable expertise in molecular modelling and cheminformatics.

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