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Macromolecules in India

Sir Tom and M. Sundaralingam (front row) and Eleanor Dodson (second row) ponder macromolecules in India.

A seminar and school on crystallographic data was organized at the Saha Institute of Nuclear Physics (SINP) in Calcutta, India. In the first of four keynote lectures, J. L. Sussman gave an overview of Brookhaven Protein Data Bank and its relation to the WWW. T. L. Blundell spoke on genomes, superfamilies and drug design while N. Seshagiri dealt with virtual reality and molecular modelling, and G. Dodson dwelt on the chemical, structural and evolutionary relationships in catalysis by nucleophilic side chains. Other special lectures included rule-based approaches to the prediction of protein structure (T. L. Blundell) and the biological macromolecule crystallization data base (G. L. Gilliland). The session on Data Management and Validation dealt with the use of CIF in crystallographic publications (B. McMahon), the nucleic acid data base, validation and descriptive tools (J. Westbrook), macromolecular CIFs (P. E. Bourne) and refinement protocols (E. Dodson). Sessions on data analysis, molecular modelling and biocomputing concerned non-bonded interactions (S. Ramakumar, P. Chakrabarti and V. Pattabhi), development of modelling algorithms (P. Balaram), knowledge-based modelling (D. M. Salunke), design of mutants (R. Varadarajan), homology modelling (C. Mandai and Wang Xiao-Qiang) and computing in molecular biology (J. R. Arora). A short session was devoted to Molecular replacement with J. Navaza, M. R. N. Murthy and K. Suguna as the speakers. Targets of structure based drug design discussed were neuraminidase (J. N. Varghese), HIV-1 protease (T. N. Bhat), HIV-1 reverse transcriptase (K. Das) and a complement activating serine protease (Sthanam V. L. Narayana). Six speakers (M. Sundaralingam, M. Bansal, A. S. Kolaskar, N. Yathindra, C. Betzel and N. Gautham) discussed different aspects of nucleic acid analysis including drug-DNA interactions, DNA bending, development of a value added data base, sequence dependent nucleic acid structures, contributions of water molecules to rRNA structure and novel left-handed DNA structures. Demonstration/tutorial sessions were led by J. L. Sussman, J. Westbrook, M. Bansal, P. E. Bourne, G. L. Gilliland and J. Navaza. The social program included dinners at the Calcutta Club hosted by R. Chidambaram and the Bengal Club hosted by B. Sinha (Director, SINP), a dance recital and tour of Calcutta.

M. Vijayan