Journal of Pharmaceutical and Allied Sciences

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Computer - based modeling in extract sciences research -I. Chemical Sciences

EC Ibezim, PR Duchowicz, NE Ibezim, MA Sanservino, EA Castro


Modeling has come of age as a research tool in the basic sciences, especially the exact sciences. Specifically, in the discipline of chemistry, it has been of great utility. Its use dates back to the 17th Century and includes such wide areas as computational chemistry, chemoinformatics, molecular mechanics, chemical dynamics, molecular dynamics, molecular graphics and algorithms. Modeling has been employed extensively in discovering newer chemical compounds and in explaining some chemical properties hitherto unexplained by laboratory experimental procedures. In modeling, some ways of determining the total energy to predict molecular structures include the ab initio method, density functional method and the semi-empirical/empirical methods. Several computer softwares have been employed in chemistrybased modeling including the HUMO-LUMO, ATMOL, GAUSSIAN, IBMOL, and POLYAYTOM,
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