Roadmap-based Methods for Modeling Motions

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:

  • Ryan Moffatt

    Tatiana Maximova

    Amarda Shehu

    Erion Plaku (CUA)

    Adrian Roitberg (UF Gainesville)

This material is based upon work supported by the National Science Foundation under Grant No. 1440581 and IIS CAREER Award No. 1144106. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.