Visualizing Motional Correlations in Molecular Dynamics using Geometric Deformations

Abstract

In macromolecules, an allosteric effect is said to occur when a change at one site of a molecule affects a distant site. Understanding these allosteric effects can be important for understanding how the functions of complex molecules such as proteins are regulated. One potential application of this knowledge is the development of small molecules that alter the function of proteins involved in diseases. Studying motional correlation can help researchers to discover how a change at a source site affects the target site and thus how allosteric ligands that could serve as drugs are able to exert their therapeutic effects. By improving our ability to analyze these correlated relationships, it may be possible to develop new medications to combat deadly diseases such as Hepatitis C. We present four visual techniques which represent motional correlation on rendered three-dimensional molecular models, providing new ways to view clusters of correlated residues and paths of allosteric interactions. These techniques give us a new way of investigating the presence of motional correlations in complex molecules. We compare each of these techniques to determine which are the most useful for representing motional correlations.