My research interests center on the development and application of novel computational methods to investigate problems at the interface of physics, chemistry, and biology. The ultimate goal of such studies is to unravel the underlying mechanisms of complex biochemical processes. Of specific interest here is the action of the set of G-protein coupled receptors (GPCR’s) which ultimately produce the pharmacological response of the cannabinoids, e.g. THC and related compounds. Such molecules, referred to as ligands, bind to the receptor and activate it. This activation ultimately leads to the resulting biochemical response of the drug. More information on the biochemistry of the cannabinoid receptors can be found at the website: http://science.kennesaw.edu/~preggio/cannabhp.htm.  

My specific research interests includes modeling the influence of the environment (water and/or lipid) on the structure and dynamics of these receptors upon ligand binding. We will be attempting, via the methodology of molecular dynamics, to understand at the atomic level the response of the cannabinoid receptors upon ligand binding. This entails, 1) building an atomic model of the lipid bilayer, which represents the cellular membrane; 2) inserting the receptor and ligand in the bilayer; and 3) following the motion of the system as a function of time. From this data, by using statistical mechanics, information such as the likely pathways for ligands to approach and bind to the receptors can be extracted. Moreover, we will attempt to explain the variation in binding affinity with structural changes in the ligands themselves, and examine the conformational states such receptors and ligands are likely to have. Such information, when coupled with experimental data provided by our collaborators, will help lead to a better understanding of the action of the cannabinoid receptor family.  

You can contact Diane at dlynch@kennesaw.edu

Contact Information     Dr. Reggio's Home Page