This work focuses on the computation of conformational paths connecting functional structural states in proteins. The work adapts roadmap-based methods proposed to address the robot motion planning problem to address the protein motion planning problem.
This work has already resulted in one Ph.D. thesis (of graduate student Kevin Molloy) and several peer-reviewed workshop and journal publications.
Video showing motion corresponding to lowest-cost path computed by Spiral, a novel roadmap-based algorithm, for the CVN protein. Spiral is decribed in K. Molloy's Ph.D. thesis and a conference paper under review at ISBRA 2015 by K. Molloyg and A. Shehu*.
Currently on this Project:
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Ryan Moffatt
Tatiana Maximova
Amarda Shehu
Erion Plaku (CUA)
Adrian Roitberg (UF Gainesville)