Abstract:Collective variables (CV), when chosen judiciously, can play an important role in recognizing rate-limiting processes and rare events in any biomolecular systems. However, high dimensionality and inherent complexities associated with such biochemical systems render the identification of an optimal CV a challenging task, which in turn precludes the elucidation of underlying conformational landscape in su cient details. In this context, a relevant model system is presented by 16-residue -hairpin of GB1 protein. … Show more
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