Algorithms for Macromolecular Modelling 2004

University Of Illinois At Urbana-Champaign, Urbana IL

Investigators

Abstract

Skeel 0406516 The investigator and his colleagues organize an international, multidisciplinary workshop on computational methods for macromolecular modeling. The goal of this workshop is to assess the state of the art in the development of algorithmic tools for simulation of large molecules. Molecular simulation is now a standard tool for studying vast plethora of chemical processes ranging from applications in nanotechnology to the identification and prediction of biomolecular structure and function. To date, many challenges have been addressed in an incomplete manner, and there is a continuing demand for high quality algorithms and supporting mathematical theory for high performance computations. The principal topics of the meeting are algorithms for force evaluation, integration, optimization, and sampling; methods for structure prediction, reaction paths, free energy profiles and conformational dynamics; modeling of force fields and implicit solvents; and multiscale techniques for quantum-classical and classical-elastic models. Exchange of information about the latest results stimulates research progress and avoids duplicate efforts, especially because there are infrequent international meetings devoted to this topic. Even more, it makes chemical and life scientists aware of valuable computational and mathematical techniques; and at the same time, it makes mathematical scientists aware of the specific nature of the problems and exposes them to insights into their solution. The program for the meeting, including abstracts and a report of the open discussion, is made available on the web. The meeting consists of plenary talks by leading experts, parallel talks by junior and senior researchers, and a structured discussion session. Most of those supported by this grant are junior researchers or members of underrepresented groups. Computer simulations can provide information about the geometry and behavior of biomolecules and other large molecules that is difficult to obtain experimentally. Such information is central to biotechnology, materials science, and nanotechnology. However, current computational methods often consume up to weeks of computer time and are often of limited reliability. To consider these issues, the investigator and his colleagues organize the multidisciplinary, international workshop "Algorithms for Macromolecular Modelling" on August 18-21, 2004 at the University of Leicester in the United Kingdom. The purpose of the workshop is to stimulate research on the construction of yet faster and more reliable methods for implementation in simulation software. This is best achieved by combining the expertise of mathematical scientists with the physical insights of chemical and life scientists. This workshop is almost unique in the emphasis that is gives to both the needs of the science and the mathematical details of the simulation software. The meeting consists of plenary talks by leading experts, parallel talks by junior and senior researchers, and a structured discussion session. This project supports travel for United States participants in the workshop; most of those supported are junior researchers or members of underrepresented groups. The results of the workshop are disseminated through a dedicated website. In addition, the collected scientific articles by the invited speakers will be published in Springer Verlag's Lecture Notes series in Computational Science and Engineering (LNCSE).