Mapping hole hopping escape routes in proteins.
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ABSTRACT:
SUBMITTER: Teo RD
PROVIDER: S-EPMC6689991 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Publications
Mapping hole hopping escape routes in proteins.
Teo Ruijie D RD Wang Ruobing R Smithwick Elizabeth R ER Migliore Agostino A Therien Michael J MJ Beratan David N DN
Proceedings of the National Academy of Sciences of the United States of America 20190724 32
A recently proposed oxidative damage protection mechanism in proteins relies on hole hopping escape routes formed by redox-active amino acids. We present a computational tool to identify the dominant charge hopping pathways through these residues based on the mean residence times of the transferring charge along these hopping pathways. The residence times are estimated by combining a kinetic model with well-known rate expressions for the charge-transfer steps in the pathways. We identify the mos ...[more]
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