Please join Yale Chemistry for an Inorganic Chemistry Silliman Seminar with Marilyn Gunner, Professor of Biochemistry, Biology, Chemistry and Physics, from City College of the City University of New York.
Summary: Membrane proteins in chloroplasts and mitochondria harness proton-coupled electron transfer to build a transmembrane proton gradient that fuels cellular ATP production. These bioenergetic proteins isolate their redox cofactors from solvent, to modulate the cofactor Ems and pKas and to control the entry and exit of needed protons.
I will discuss computations on cytochrome c oxidase, complex I and photosynthetic reaction centers. It will describe how these proteins modify the reaction free energy of redox reactions to direct electron transfers and how electron transfers are coupled to proton transfer to move protons to build the proton gradient.
The primary method used is MCCE, which determines the Boltzmann equilibrated ensemble of redox and protonation states in the whole protein using Monte Carlo sampling with a continuum electrostatics and molecular mechanics force field. These calculations have revealed that proteins have many protonation states in the equilibrium ensemble. The analysis of the many states is a challenge, and the novel data provides new insight into how redox proteins function.
For more information about Prof. Gunner’s research: https://gunnerlab.ccny.cuny.edu/
Faculty Host: Prof. Gary Brudvig
This seminar can be viewed online here: Panopto
This seminar is generously sponsored by the Mrs. Hepsa Ely Silliman Memorial Fund.