CaltechAUTHORS
  A Caltech Library Service

Mapping electron tunneling pathways: an algorithm that finds the "minimum length"/maximum coupling pathway between electron donors and acceptors in proteins

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

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20171128-133615596

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/ja00037a004DOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja00037a004PublisherArticle
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.
Funders:
Funding AgencyGrant Number
NASA/JPL/CaltechUNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFDMB-9018768
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

Repository Staff Only: item control page