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New Hampshire 3
For "Biomolecular Simulation Applications", see MS12.
Computer simulations of biomolecular dynamics typically require vast amounts of computer time, due both to the extreme range of time scales and to the problem of sampling a high dimensional configuration space. Although molecular dynamics (MD) is most often employed as a means to sample phase space according to a prescribed probability distribution, it is also used in the case of macromolecules to study the statistics of conformational changes. Computational challenges involve the fast evaluation of forces, the overcoming of time step limitations arising from high frequency motions, and the problem of sampling regions of configuration space separated by high energy barriers.Organizers: Robert Skeel