Probing protein folding dynamics using multivariate statistical techniques

Abstract

The study of protein folding and its ramifications in biological contexts is at the heart of computational biology. In this paper, we discuss a number of tools in systems engineering that would provide an analysis framework to help explain the observed dynamic behavior of the protein, ultimately making the connection between protein structure and functionality. A case study of villin headpiece folding using principal components analysis as well as clustering demonstrates the potential of these tools in responding to this challenge.