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Free keywords:
Adenosine Triphosphate, Algorithms, Bayes Theorem, Biophysics, Hydrogen Bonding, Models, Molecular, Models, Statistical, Nanotechnology, Nanotubes, Carbon, Phase Transition, Probability, Protein Conformation, Protein Folding, Protein Structure, Secondary, Software, Water
Abstract:
The molecular mechanism of a reaction in solution is reflected in its transition-state ensemble and transition paths. We use a Bayesian formula relating the equilibrium and transition-path ensembles to identify transition states, rank reaction coordinates, and estimate rate coefficients. We also introduce a variational procedure to optimize reaction coordinates. The theory is illustrated with applications to protein folding and the dipole reorientation of an ordered water chain inside a carbon nanotube. To describe the folding of a simple model of a three-helix bundle protein, we variationally optimize the weights of a projection onto the matrix of native and nonnative amino acid contacts. The resulting one-dimensional reaction coordinate captures the folding transition state, with formation and packing of helix 2 and 3 constituting the bottleneck for folding.
