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Published December 16, 1993 | public
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Correlation between theory and experiment in electron-transfer reactions in proteins: electronic couplings in modified cytochrome c and myoglobin derivatives

Siddarth, Prabha
Marcus, R. A. ORCID icon
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Abstract

The artificial intelligence-superexchange method of estimating the long-range electronic coupling in proteins that we have developed previously is used to study electron-transfer reactions in Ru-modified cytochrome c and myoglobin derivatives. Good correlations between theoretical and experimental rate constants are obtained using the present method. Amino acid paths for electron transfer are analyzed.

Additional Information

© 1993 American Chemical Society. Received: June 28, 1993; In Final Form: September 3, 1993. It is a pleasure to acknowledge the support of this research by the National Science Foundation and by the Office of Naval Research. This article is dedicated to the memory of Gerhard Closs, whose pioneering experiments played a major role in our own work and whose friendship and insight we shall always remember. We appreciate the useful comments of Jose Onuchic and David Beratan on this article. P.S. thanks Gary Brayer, Albert Berghuis, Terence Lo, and Danny Casimiro for helpful discussions and the authors of ref 14 for their preprint. This work is supported in part by the Caltech-JPL CRAY Supercomputing Project. Use of the Canadian Protein Engineering National Centers of Excellence Computational Center in Gary Brayer's laboratory at UBC is gratefully acknowledged.

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