Schedule Jun 04, 2012
Exploring the Free Energy Landscapes of Complex Molecules and Crystalline Polymorphs
Mark Tuckerman (NYU)

One of the computational grand challenge problems is the development of methodology capable of sampling conformational equilibria in systems characterized by rough energy landscapes. If met, many important problems, most notably biomolecular structure prediction and the discovery of the polymorphism in organic molecular crystals could be significantly impacted. In this talk, I will discuss a new class of approaches for enhancing sampling and mapping out the free energy landscape of systems described by rough potential energy surfaces. These are based on combining temperature-accelerated methods with bias potentials inspired by the metadynamics scheme in order to generated free energy landscapes either directly or through calculation of the mean force. The potential use of this methodology as a coarse-graining technique will also be discussed. The approach will be shown to outperform standard metadynamics or temperature accelerated dynamics alone on example oligopeptides and organic molecular crystals.

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