Wednesday Morning, October 25

Molecular Dynamics (Invited Minisymposium)

Molecular dynamics is an exciting field at the crossroads of chemistry, physics, mathematics, biology, and computer science, and at the interface of theory and experiment. By simulating molecular motion in space and time according to Newtonian physics, we link the static view of molecular structure with the wide range of dynamic flexibility observed in the cell and associated with biological reactivity. There are challenging mathematical problems in molecular dynamics. These include long-time integration of chaotic, large-scale systems with multiple timescales. The speakers in this minisymposium will discuss some of these issues and describe the state of the art in protein and DNA simulations.

Organizer: Tamar Schlick
New York University and Howard Hughes Medical Institute

8:00 On the Use of Flexible Constraints and Variants of the Longevin-Piston Method for Macromolecular Dynamics
Bernard Brooks, National Institutes of Health

8:30 Molecular Dynamics Applications to Polypeptides and Proteins
Jan Hermans, University of North Carolina, Chapel Hill

9:00 Molecular Dynamics Simulations of DNA in Solution
David L. Beveridge, Wesleyan University

9:30 Dynamics of Elastic Polymers
Raymond Goldstein, Princeton University

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