This award supports cooperative research in molecular biophysics to be conducted by Prof. John J. Hopfield at the California Institute of Technology and Dr. David Beratan of the Jet Propulsion Laboratory (Caltech) and Prof. Jose Nelson Onuchic of the Sao Carlos Institute of Physics and Chemistry, University of Sao Paulo, Brazil. They will construct a microscopic predictive model for biological charge (electron) transfer reactions in proteins. Specifically, predictions for the relative rates (and distance and temperature dependence) of electron transfer in isomers of heme proteins will be developed. These electron tranfer reactions are basic to nearly all energetic processes in biological systems and therefore are of great interest at the present time. Both Prof. Hopfield and Dr. Beratan will visit San Carlos. Only Dr. Beratan's travel will be supported by this grant. They will work with Prof. Onuchic to calculate matrix elements for different isomers in myoglobin derivatives after myoglobin crystal structures have been examined in different ways in both Brazil and the U.S. During visits to Caltech by Prof. Onuchic, transport temperature dependence will be calculated and new methods of calculation will be considered. Finally the molecular parameters of electron transfer will be worked out. The advanced computing facilities (Cray) at JPL will be used along with a VAX in Brazil as well as EPR and optical techniques in use by Brazilian experimental groups studying protein dynamics. Important scientific contributions will be made that could not be done so well by these groups working alone.
