Abstract
NEW TECHNIQUES IN MOLECULAR MODELLING

Anil Kumar V.*, Vandana K. and Namitha K. Baby

ABSTRACT

Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. Modeling is a tool for doing chemistry. Models are central for understanding of chemistry. Molecular modeling allows us to do and teach chemistry better by providing better tools for investigating, interpreting, explaining and discovering new phenomena. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. Depending on the context and the rigor, the subject is often referred to as 'molecular graphics', 'molecular visualizations', 'computational chemistry', or 'computational quantum chemistry'. The molecular modeling techniques are derived from the concepts of molecular orbitals of Huckel, Mullikan and 'classical mechanical programs' of Westheimer, Wiberg and Boyd. Like experimental chemistry, it is a skill-demanding science and must be learnt by doing and not just reading. Molecular modeling is easy to perform with currently available software, but the difficulty lies in getting the right model and proper interpretation.

Keywords: Auto dock, skeletal model, PASS, Ball stick model.


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