Implementation of a novel coarse-grain model using rhodopsin in a lipid bilayer

COMP 237

Kenny Nguyen, nguyen@hydrogen.usp.edu, Jhenny Galan, j.galan@usp.edu, Zhiwei Liu, z.liu@usp.edu, and Preston Moore, p.moore@usp.edu. Department of Chemistry and Biochemistry, University of the Sciences in Philadelphia, West Center for Computational Chemistry and Drug Design, 600 South 43rd Street, Box 48, Philadelphia, PA 19104
A recent coarse-grain model was introduced to give a more accurate simulation to increasingly large protein systems (DeVane et al. J. Chem. Theory Comp. 2009, submitted). Coarse-grain models implemented in molecular dynamics simulations allow larger time scales and systems under study. This model has been implemented on rhodopsin, and also has been incorporated into a lipid bilayer. All-atom molecular dynamics simulations was compared to it's coarse-grain counterpart in order to validate the model. Results from rhodopsin will be further simulated on other G-protein coupled receptors, as well as other transmembrane proteins.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, August 17, 2009 Walter E. Washington Convention Center -- Hall D, Sci-Mix

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009