A novel variable transformation approach for enhancing
conformational sampling in complex systems
Pr. Mark E. Tuckerman,
Dept. Of Chemistry and Courant Institute of Mathematical Sciences, New
York University, New York, NY 10003
e-mail:???
Mardi 18 juin 2002, 11h00
One of the computational granc 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 dunamics is combined with a novel
variable transformation designed to wrap 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 effciency. I will also show how the method
can be extended to free energy calculations. The performance of the new
approach will be demonstrated on simple example problems, long
polymer chains, and biologically important systems.