(706g) Effect of Surface Hydrophobicity on the Conformational Stability of GB1 Hairpin

Mullen, R. G., University of California
Peters, B., University of California Santa Barbara
Mittal, J., Lehigh University
Shea, J. E., University of California

Protein folding in vivo occurs in a crowded cellular environment. The proximity of cellular machinery, macromolecules and even the cell membrane can alter the conformational stability of proteins relative to that in bulk water. Molecular simulation provides a unique opportunity to investigate the factors that effect protein folding near surfaces. We alter the surface hydrophobicity independent of the direct surface-protein attraction between a graphene-like surface and the GB1 hairpin and sample the accessible peptide conformations using replica exchange molecular dynamics. Finally, we discuss the conditions in which water structuring near a surface effects protein adsorption and compare the effect of a hydrophobic surface on Trp-cage miniprotein.