Structural Modeling and Molecular Dynamics Simulations of Membrane Protein Complexes
Membrane proteins play vital roles in many cellular processes such as cell fusion, signal transduction, ion translocation, and homeostasis, among others. To correlate membrane protein structure to function, it is necessary to understand membrane protein dynamics within their native environments. These researchers use nuclear magnetic resonance (NMR) spectroscopy, a structural approach that is amenable to studying membrane proteins in lipid environments. However, NMR does not provide a comprehensive (atomic) view of the interactions of these proteins with the lipid membranes and necessitates computational approaches to model membrane protein structures and to study their dynamics in explicit lipid membranes. The researchers use MSI resources in order to perform structural modeling and molecular dynamics simulations of three crucial cardiac proteins (phospholamban, the SR-Ca 2+ATP-ase, and protein kinase A) in their native lipid environment.
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