Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 8, Pages 906-910Publisher
WILEY
DOI: 10.1002/jcc.22927
Keywords
bioenergetics; electron transfer; redox proteins; tunneling pathways; VMD
Categories
Funding
- NIH [GM-048043]
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We describe the new Pathways plugin for the molecular visualization program visual molecular dynamics. The plugin identifies and visualizes tunneling pathways and pathway families in biomolecules, and calculates relative electronic couplings. The plugin includes unique features to estimate the importance of individual atoms for mediating the coupling, to analyze the coupling sensitivity to thermal motion, and to visualize pathway fluctuations. The Pathways plugin is open source software distributed under the terms of the GNU's Not Unix (GNU) public license. (c) 2012 Wiley Periodicals, Inc.
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