Wei Liu, Xiao Liu, Guanhua Zhu, Lanyuan Lu and Daiwen Yang
National University of Singapore, Singapore Nanyang Technological University, Singapore
Posters & Accepted Abstracts: Biochem Mol biol J
Structure characterization of intrinsically disordered proteins (IDPs) remains a key obstacle in understanding their functional mechanism. Due to the highly dynamic feature of IDPs, structure ensembles instead of static unique structures are often derived from experimental data. Several state-of-art computational methods have been developed to select an optimal ensemble from a pre-generated structure pool. For a large IDP, we usually need a large structure pool to sample the possible conformational space and a big structure ensemble to describe its dynamic feature. In such a case, the search space becomes too big to be adequately explored by conventional algorithms, causing the decline of their optimization performance. We developed a matching pursuit genetic algorithm (MPGA), which takes advantages both from matching pursuit (MP) to reduce the search space and from genetic algorithm (GA) to free the requirement on the constraint types for structure determination. The MPGA method was tested in a structure ensemble selection from a large pool (>200 k) of an IDP with 306 amino acids. By comparing with conventional GA, MPGA demonstrated both higher calculation speed and better optimization result.
Wei Liu has completed his PhD from Nanyang Technology University, Singapore. He is a research fellow of National University of Singapore, Singapore .
Email:dbslw@nus.edu.sg
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