Mathematics of High Performance Computing
Parallel Computational Mechanics

Drug research and discovey are of critical importance in human health care and are becoming increasingly expensive, while the need for new drugs is also increasing. Computational approaches for drug discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science -- the biological events and molecular interactions that define a target for therapeutic intervention -- but also because of advances in algorithms, representations and mathematical procedures for studying such processes.

This workshop will bring together top researchers in computer-aided drug discovery, computational chemistry, mathematics, and computer science to present state-of-the-art research in both the science and the underlying mathematics, and to identify new problems for possible collaborations. General subject areas of the workshop will include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity, confirmational analysis, and structural diversity; molecular dynamics simulations and protein folding simulations; plus related issues such as drug delivery modelling and scientific visualization. The workshop will also focus on the mathematical procedures and algorithms upon which the scientific applications are based. These include graph theory and topology, nonlinear multidimensional optimization, the processing and representation of information obtained from simulation studies, global optimization and search strategies, plus performance enhancement through parallel computing architectures. In addition to the oral presentations, the workshop will also include two panel discussions, one examining the most important current problems in drug design that may be computationally tractable, and the second on emerging areas of study in which improvements in scientific knowledge over the next few years may enable the fruitful application of computational methods. The overall goal of this workshop is to bring together scientists and mathematicians to examine the current state of this very broad and interdisciplinary field of research, and to identify the areas where cross-fertilization of ideas and collaborative research might most effectively advance the field.

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1996-1997 Mathematics in High Performance Computing