THE ENERGY LANDSCAPE AS A COMPUTATIONAL TOOL

Coarse-graining the potential energy surface in terms of its local minima, and the transition states that connect them, provides a framework for global optimization, and the calculation of global thermodynamic and kinetic properties. Here, we provide an overview of the computational tools used in such analyses, and present some new results for kinetic analysis of pathways obtained from a stationary point database for the GB1 hairpin peptide.