Workshop on Methods for Macromolecular Modeling

New York University, New York NY

Investigators

Abstract

DESCRIPTION (Adapted from the applicant's abstract): Computational methods are increasingly being recognized as valuable tools for the study of biomolecular structure and function. Advances in simulation techniques, most notably in the areas of conformational sampling, fast electrostatics, molecular dynamics integration, and quantum-mechanical calculations are having significant impact on structural biology. New algorithmic approaches, hierarchical spatial representations and improved computing platforms will continue to enhance the reliability of macromolecular simulations and increase their applicability and relevance to biomedical research. The purpose of the multidisciplinary Workshop on Methods for Macromolecular Modeling M3 - the third in a series of Workshops (1994: Lawrence, Kansas; 1997: Berlin, Germany) - is to bring together both developers of computational tools for biomolecular simulations and those biological and chemical scientists who utilize (or are interested in applying) computer modeling to macromolecular problems. The Workshop will be held at the Courant Institute of Mathematical Sciences of NYU on October 12-14 and co-sponsored by the Society for Industrial and Applied Mathematics (SIAM) as part of SIAM's new Activity Group in the Life Sciences. The topics to be highlighted in M3 2000 are: (1) new methods for long-term molecular dynamics simulations; (2) conformational sampling - equilibrium and nonequilibrium processes; (3) multiscale modeling; (4) quantum/classical mechanics; (5) fast electrostatics; and (6) applications to enzyme catalysis, DNA modeling, and DNA/protein systems. The program will provide a timely and unique opportunity for close interaction and scientific exchange among biomolecular researchers, computer scientists, and applied mathematicians. In the era of structural and functional genomics, and much more integrative science on the horizon (e.g., proteomics, cellomics), such synergy will kindle new ideas and help educate young scientists for cross-disciplinary research at the interface of computational science and biology. The program will emphasize the application of computational methods to problems of medical relevance, such as the consequences of protein folding advances to disease mechanisms and to drug design. The assessment of current progress and the identification of future directions will be accomplished through a "Perspectives" session at the end of the Workshop, a report of which will be prepared. Articles by invited speakers will be collected in Springer Verlag's Lecture Notes series in Computational Science & Engineering (LNCSE), edited by selected members of the organizing committees. These tangible records, in addition to a carefully designed program, are expected to serve the community and the funding agencies by educating junior scientists at disciplinary interfaces, stimulating new ideas in computational techniques for biomedical modeling, and identifying key areas for future research.