An enhanced partial order curve comparison algorithm and its application to analyzing protein folding trajectories.

ABSTRACT:

Background

Understanding how proteins fold is essential to our quest in discovering how life works at the molecular level. Current computation power enables researchers to produce a huge amount of folding simulation data. Hence there is a pressing need to be able to interpret and identify novel folding features from them.

Results

In this paper, we model each folding trajectory as a multi-dimensional curve. We then develop an effective multiple curve comparison (MCC) algorithm, called the enhanced partial order (EPO) algorithm, to extract features from a set of diverse folding trajectories, including both successful and unsuccessful simulation runs. The EPO algorithm addresses several new challenges presented by comparing high dimensional curves coming from folding trajectori

SUBMITTER: Sun H 

PROVIDER: S-EPMC2571979 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature