One of the computational grand challenge problems is to develop methodology
capable of sampling conformational equilibria in systems with rough
energy landscapes. If met, many important problems, most notably
protein folding, could be significantly impacted. In this talk, I will
present a new approach in which molecular dynamics is combined with
a novel variable transformation designed to warp configuration
space in such a way that barriers are reduced and attractive
basins stretched. The new method rigorously preserves equilibrium properties
while leading to very large enhancements in sampling efficiency. The
performance of the method is demonstrated on long polymer chains
and simple protein models.
