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

COMP 237

Kenny Nguyen,, Jhenny Galan,, Zhiwei Liu,, and Preston Moore, 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

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