University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2010 - March 2011

Main TOC ...... Next Abstract

University of Minnesota Twin Cities
College of Science and Engineering
Department of Biomedical Engineering

PI: Jonathan N. Sachs, Associate Fellow

Membrane Protein Interactions in Disease

These researchers are using all-atom and coarse-grained molecular dynamics (MD) simulations to study three diseases in which interactions of membrane proteins with the membrane are of central importance. The first project, which investigates cancer, uses all-atom MD to investigate the relationship between the structure, localization, and function of the death-inducing, transmembrane receptors belonging to the TNF receptor superfamily known as death receptors. The second project involves Parkinson’s disease. By comparing coarse-grained and all-atom MD simulations with their recently acquired x-ray scattering data, the researchers will solve to atomic-scale resolution the structure of αS bound to mixed lipid vesicles, understanding how the protein rearranges the lipids. They will obtain membrane mechanical properties, namely the bending rigidity, and correlate those findings with the ability of αS to alter the curvature of a membrane. For the final project, the study of HIV/AIDS, the researchers use united-atom and all-atom MD simulations to study the interaction of two, five amino-acid peptides (LWYIK and IWYIK) with cholesterol containing SOPC bilayers. LWYIK is the CRAC motif (cholesterol recognition amino acid consensus sequence) in gp41, and has recently been shown to influence the structure of SOPC bilayers, reducing the chain-ordering influence of cholesterol and the bilayer’s bending rigidity. The researchers have begun to rely heavily on Calhoun and Itasca, the addition of which has greatly increased this group’s productivity.

Group Members

Anthony R. Braun, Undergraduate Student
Esther R. Kearney, Undergraduate Student
Andrew K. Lewis, Staff
Jason D. Perlmutter, Graduate Student
Christopher C. Valley, Graduate Student