A PCA-guided Search Algorithm to Probe the Conformational Space of the Ras Protein
Pages 679 - 680
Abstract
We present an algorithm to probe the conformational space of Ras, a critical enzyme that employs conformational switching for its biological activity. The algorithm is guided by experimental data on crystallographic structures of wildtype and mutant Ras. A principal component analysis (PCA) over these structures provides search directions, which are used in combination with energetic refinement to sample low-energy conformations of Ras. Our results show that experimental structures are reproduced, and the space is further populated with novel structures, warranting further investigation into structural characterization of Ras.
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- A PCA-guided Search Algorithm to Probe the Conformational Space of the Ras Protein
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Published In
September 2013
987 pages
ISBN:9781450324342
DOI:10.1145/2506583
Copyright © 2013 Owner/Author.
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Published: 22 September 2013
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