| Abstract
| - We describe the MaxFlux algorithm for the computation of likelypathways for global macromolecular conformational transitions.The algorithm assumes an overdamped diffusive dynamics for thebiomolecule, appropriate to large scale conformational changes.As an application of the MaxFlux method, we explore conformational transitions between α-helical, collapsed coil, and β-sheetconformations of an amyloid Aβ-peptide. The resulting transitionpathways are analyzed in terms of the mechanism of conformational transition and the progression of the peptide energetics inboth an aqueous and a membrane-mimicking nonpolar solvent.
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