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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] (chemistry) The use of computers for the simulation of chemical entities and processes. How to thank TFD for its existence? Tell a friend about us, add a link to this page, add the site to iGoogle, or visit webmaster's page for free fun content. |
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| drug developed and marketed by Roche and Trimeris, but uses a different molecular modeling. The molecular modeling system has proved itself as a research tool, Venanzi says. Nasdaq:TRPS), a leading provider of drug discovery informatics products and services and chemistry research, today announced the release of Surflex-Sim[TM], a fully automatic, flexible molecular alignment algorithm, integrated with SYBYL([R]), Tripos' molecular modeling environment. |
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