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IMA Annual Program Year Workshop
Molecular Simulations: Algorithms, Analysis, and Applications
May 18-22, 2009

Weinan E Mathematics and Program in Applied and Computational Mathematics, Princeton University
Ron Elber Chemistry & Biochemistry, University of Texas
Daan Frenkel Chemistry, University of Cambridge
Tamar Schlick Chemistry, Mathematics, and Computer Science, New York University

This workshop will bring together mathematicans, chemists, physicists, biologists and researchers from other disciplines whose work pertains to statistical mechanics and molecular dynamics used in simulations of biomolecular, chemical, and liquid or solid state systems. We will consider key aspects of molecular simulations–numerical algorithms, mathematical analysis and applications--paying special attention to problems that call for new methodologies or mathematics.

Relevant topics include sampling methods, methods for free energy calculation, reaction pathways and reaction rates, long-time integration, geometric integrators, trajectory analysis, stochastic and Monte Carlo methods, and Car-Parrinello dynamics. Numerical methodologies, mathematical theory, and applications will be discussed.


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