Computer-aided drug discovery/design methods have been playing a major role in the development of small molecules therapeutics for over three decades. All major pharmaceutical and biotechnology companies of the world use computational design tools. At their lowest level, they represent the replacement of crude mechanical models by displays of structures which are a much more accurate reflection of molecular reality capable of demonstrating motion and solvent effects. Beyond this, theoretical calculations permit the computation of binding free energies and other relevant molecular properties. The theoretical tools include empirical molecular mechanics, quantum mechanics and, more recently, statistical mechanics. The latest advancements have permitted explicit solvent effects to be incorporated. Underpinning all this work is the availability of high quality computer graphics, largely supported on workstations. Two distinct categories of research are clearly distinguishable:

1. Crystallography, NMR or homology modeling: A detailed molecular structure of the target macromolecule, the drug receptor, is known from X-ray.
2. Variable activity of otherwise similar molecules: The target receptor binding site has properties which can only be inferred from a knowledge of both of these types of approach.

The current training programme is designed especially for the biologists so as to acquaint them with the analytical techniques of X-ray crystallography and fundamentals of computer-aided drug designing. The key topics include:

1. Theoretical background of Small Molecular X-ray Crystallography.
2. Theoretical background of macromolecular X-ray Crystallography.
3. Demonstration of the method of determining the three dimensional molecular structures.
4. Practical session on the above with computers.
5. Applications of X-ray Crystallography of Small and Macromolecules (Biomolecular Interactions) with special emphasis on Structure Based Computer-Aided Drug Design.
6. Molecular Dynamic Simulations of Proteins and their Complexes.

A total of 10 participants will be selected for the training on first come first served basis. Interested teachers, scientists and research scholars who have basic knowledge in computer application may apply for participation in the prescribed format on or before 15th March, 2018.

Accommodation may be provided to a limited number of participants in the university guesthouse subject to availability.