A PCA-guided Search Algorithm to Probe the Conformational Space of the Ras Protein

Rudy Clausen, Amarda Shehu
2007 Proceedings of the International Conference on Bioinformatics, Computational Biology and Biomedical Informatics - BCB'13  
We present a search algorithm to probe the conformational space of the RAS protein, a critical enzyme that employs conformational switching for its biological activity in the cell. The algorithm is guided by available experimental data on crystallographic structures of wildtype and mutant Ras. A principal component analysis (PCA) over these structures provides directions for exploration, which are used in combination with energetic refinement to sample low-energy conformations of Ras. Our
more » ... s show that experimental structures are reproduced and the space is further populated with novel structures, warranting further investigation into structural characterization of Ras.
doi:10.1145/2506583.2506681 dblp:conf/bcb/ClausenS13 fatcat:kf5bcuya2jhz7mhivztmo4qeu4