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Centre for Molecular Modelling


Core Competencies

Cation-p interaction: One of the most important and fundamental contribution of the group was to demonstrate that cation-p is the strongest of non-covalent interaction and probe its variation as a function of size, nature of ion,solvent, and environment. These conceptual insights provide important insights in the catalyst design and drug design. Several experimental chemists and biologists have been employing these ideas to optimize their design strategies.

Theoretical Organic Chemistry: The group has made outstanding contributions in the area of buckybowl chemistry, pericyclic reactions,porphyrins and in addressing the chemistry of hydrocarbon and heterocyclicisomers. These studies have lead to several experimental groups to conduct newexperiments to verify our prediction. A number of our computational predictions have thus been verified by the experimentalists

Noncovalent Interactions and Cooperativity: Cooperativity is a concept of outstanding fundamental importance and group has quantified this concept unambiguously. The group has vividly demonstrated how a pair of non-covalent inreactions mutually influence each other. The size dependent preferences for the hydrogen bonded clusters were demonstrated through a series of publications. The importance of cooperativity and how it gets manifested in chemistry, materials science and biology has been demonstrated.

Advance Functional Materials for Energy and Environment: Centre for Molecular modelling aims to provide a basis for designing novel materials and/or to predict the relationship between material structure and performance in applications. The group has also performed exhaustive studies to assess the performance of carbon nanostructures such as graphene and singe walled carbon nanotubes of varying curvatures on the basis of their curvature, chirality on their physisorption and chemisorption abilities. The efficacy of amino acids and clathrate hydrates as C02 capturing and storage materials has been evaluated by the group. Computational design of new dyes and understanding their intermolecular interactions with semiconductors has been done in collaboration with experimental groups.

Computer Aided Drug Design: The group has innovatively designed new lead molecules for several pharmaceutically important drug targets employing a wide range of molecular modeling techniques. The targets chosen are kinases, phosphodiestearse (PDE), P-type ATPase, aromatase, DNA, glycoprotein, 5- lipoxygenase.

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