Theoretical Studies of Membrane Proteins

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The DelPhi program will be extended to problems related to membrane protein systems. These studies aim at clarifying the principles that underlie the structure and function of membrane proteins. Membrane protein electrostatic properties will be characterized, free energies of insertion of proteins into the membrane phase will be calculated, and pH effects relevant to the function of membrane proteins will be investigated. %%% Theoretical and computational methods will be employed to characterize the structure of proteins which interact with biological membranes. Initially protein structure will be reduced to a simple electrostatic-geometric model which will be interacted with a membrane bilayer. Such studies will contribute important insights into: the stability of proteins when embedded in biological membranes, the energy required to insert proteins into membranes, and how protein behavior is controlled in membrane systems. Since the membrane: protein system is largely responsible for transferring information from the environment into the cell, understanding the fundamentals of the structure of the protein: membrane system itself is of great importance.