A large number of protein folding and aggregation studies have focused on structural changes induced by aqueous bulk solutions, however many of the most prominent amyloid diseases are characterized by plaque deposits on the surface of cellular membranes and other biological interfaces. Simulating protein folding and assembly on the surface of membranes has proved difficult, in large part because traditional enhanced sampling tools such as parallel tempering are too disruptive for maintaining stable lipid assemblies. In this talk I will discuss how simulations containing self-assembled monolayers can help bridge this gap, providing researchers with stable organic substrates for investigating miniprotein behavior on the surface of biological interfaces. Examples will range from the underwater adhesion of marine-mussels to globular protein adsorption on the surface of membrane-mimics, and how these studies can be utilized to better understand protein denaturation and aggregation on the surfaces of anionic and zwitterionic cellular membranes which are prevalent in a large number of degenerative diseases.

Protein folding and assembly on membrane-mimics in constant volume replica-exchange simulations

249th National Meeting (2015)

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