The investigator and her colleagues organize a multidisciplinary workshop on methods for macromolecular modeling. The aim is to bring together both developers of computational tools for biomolecular simulations and those biological and chemical scientists who use computer modeling to study macromolecular problems. The workshop highlights recent advances in simulation techniques, most notably in the areas of conformational sampling, fast electrostatics, molecular dynamics integration, and quantum-mechanical calculations, that are having significant impact on structural biology. It surveys developments in algorithmic approaches, hierarchical spatial representations, and improved computing platforms that continue to enhance the reliability of macromolecular simulations and increase their applicability and relevance to biomolecular research. The topics highlighted 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 workshop is held at the Courant Institute of Mathematical Sciences at New York University on October 12-14 and co-sponsored by SIAM (Society for Industrial and Applied Mathematics), as part of SIAM's new Activity Group in the Life Sciences, as well as by National Science Foundation programs in Applied Mathematics, Computational Mathematics, Theoretical and Computational Chemistry, and Molecular Biophysics. Computational methods are increasingly being recognized as valuable tools for the study of biomolecular structure and function. The interdisciplinary nature of biomolecular computational approaches is largely driven by the many important practical applications in the field, such as drug design, biomedical engineering, and food chemistry. The workshop program provides a timely and unique opportunity for close interaction and scientific exchange among biomolecular researchers, computer scientists, and applied mathematicians. In the era of integrative science, such synergy kindles new ideas and helps educate young scientists for cross-disciplinary research at the interface of computational science and biology. The meeting brings researchers abreast of current developments in algorithms and computational methods. It also highlights critical problems in structural biology and new application areas, and it fosters interdisciplinary collaborations. The results of the workshop are disseminated through the collected scientific articles by the invited speakers, which will be published in Springer Verlag's Lecture Notes series in Computational Science and Engineering (LNCSE). These tangible records, in addition to a carefully designed program, are expected to serve the community by educating junior scientists at disciplinary interfaces, stimulating new ideas in computational techniques for macromolecular modeling, and identifying key areas for future research.

National Science Foundation (NSF)
Division of Mathematical Sciences (DMS)
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Michael H. Steuerwalt
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New York University
New York
United States
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