Exploring protein energy landscapes with hierarchical clustering
Department of Physics
In this work we present a new method for investigating local energy minima on a protein energy landscape. The Cα(CA), Cβ(B), and the center of mass of the side chain (CABS) method was employed for generating protein models, but any other method could be used instead. Cα traces from an ensemble of models are hierarchical clustered with the hierarchical clustering of protein models (HCPM) method. The efficiency of this method for sampling and analyzing energy landscapes is shown.
International Journal of Quantum Chemistry
Hansmann, U. H.,
Exploring protein energy landscapes with hierarchical clustering.
International Journal of Quantum Chemistry,
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