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MOLECULAR MODELLING. Mandeep Kaur, Arshdeep Kaur, Ramninder Kaur, Komalpreet Kaur

MOLECULAR MODELLING.

Mandeep Kaur, Arshdeep Kaur, Ramninder Kaur, Komalpreet Kaur

International Journal of Natural Product Science 2012: Spl Issue 1:244.

Abstract(RBIP-244)

Molecular modelling is a collection of (computer based) techniques for deriving, representing and manipulating the structures and reactions of molecules, and those properties that are dependent on these three dimensional structures. Molecular modelling described software for the visualization of molecular structures, over the past two decades term molecular modelling has expanded to include: visualizing two and three dimensional structures, providing tools for analyzing molecular properties. Molecular modelling is essential tool to medicinal chemist in Drug Design. It generally plays important role in Drug Discovery process. This techniques aims to introduce in a simple way the hierarchy of computational modelling methods used now a days as standard tools by organic chemists for searching for, rationalizing and predicting structure and reactivity of organic, bio-organic and organ metallic molecules. The emphasis will be on helping to develop a feel for the correct "tool" to use in the context of a typical problem in structure, activity or reactivity, by describing the limitations and strengths of each method. The molecular modeling techniques include:
1. Molecular visualization
2. Equilibrium and transition state geometry location
3. Molecular mechanics methods
4. Density functional molecular orbital methods
5. Methods for topological analysis of wave functions

Key Words: Molecular Modelling
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