Rapid sampling of molecular motions with prior information constraints.

ABSTRACT: Proteins are active, flexible machines that perform a range of different functions. Innovative experimental approaches may now provide limited partial information about conformational changes along motion pathways of proteins. There is therefore a need for computational approaches that can efficiently incorporate prior information into motion prediction schemes. In this paper, we present PathRover, a general setup designed for the integration of prior information into the motion planning algorithm of rapidly exploring random trees (RRT). Each suggested motion pathway comprises a sequence of low-energy clash-free conformations that satisfy an arbitrary number of prior information constraints. These constraints can be derived from experimental data or from expert intuition about the motion.

SUBMITTER: Raveh B 

PROVIDER: S-EPMC2637990 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature