Betts, Jonathan N. and Beratan, David N. and Onuchic, José Nelson (1992) Mapping electron tunneling pathways: an algorithm that finds the "minimum length"/maximum coupling pathway between electron donors and acceptors in proteins. Journal of the American Chemical Society, 114 (11). pp. 4043-4046. ISSN 0002-7863. doi:10.1021/ja00037a004. https://resolver.caltech.edu/CaltechAUTHORS:20171128-133615596
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Abstract
The covalent, hydrogen bonded, and van der Waals connectivity of proteins can be represented with geometrical objects called graphs. In these graphs, vertices represent bonds and the connections between them, edges, represent bond-bond interactions. We describe a model in which edge lengths are associated with the wave function decay between interacting pairs of bonds, and a minimum distance graph-search algorithm is used to find the pathways that dominate electron donor-acceptor interactions in these molecules. Predictions of relative electron transfer rates can be made from these pathway lengths. The results are consistent with many experimentally measured electron-transfer rates, although some anomalies exist. Presentation of the pathway coupling between the donor (or acceptor) and every other atom in a given protein as a color-coded map provides a design tool for tailored electron-transfer proteins.
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| Additional Information: | © 1992 American Chemical Society. Received May 13, 1991. This work was performed in part at the Jet Propulsion Laboratory, California Institute of Technology and was sponsored by the Department of Energy's Catalysis/Biocatalysis Program (Advanced Industrial Concepts Division), through an agreement with the National Aeronautics and Space Administration. J.N.O. thanks the National Science Foundation (Grant No. DMB-9018768) and the Department of Energy's Catalysis/Biocatalysis Program (through a research contract from the Jet Propulsion Laboratory) for support of this work. The pathway search software, written in the FORTRAN for Silicon Graphics IRIS computers, is available from D.N.B. J.N.O is in residence at the Instituto de Física e Química de São Carlos, Universidade de São Paulo, 13560, Sao Carlos, SP, Brazil, during the summers. | |||||||||
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| Issue or Number: | 11 | |||||||||
| DOI: | 10.1021/ja00037a004 | |||||||||
| Record Number: | CaltechAUTHORS:20171128-133615596 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20171128-133615596 | |||||||||
| Official Citation: | Mapping electron tunneling pathways: an algorithm that finds the "minimum length"/maximum coupling pathway between electron donors and acceptors in proteins. Jonathan N. Betts, David N. Beratan, and Jose Nelson Onuchic. Journal of the American Chemical Society 1992 114 (11), 4043-4046. DOI: 10.1021/ja00037a004 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 83536 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Tony Diaz | |||||||||
| Deposited On: | 28 Nov 2017 21:58 | |||||||||
| Last Modified: | 15 Nov 2021 20:12 |
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