Publications [#231912] of David N. Beratan

Papers Submitted
  1. Balabin, IA; Hu, X; Beratan, DN, Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD., Journal of Computational Chemistry, vol. 33 no. 8 (March, 2012), pp. 906-910 [22298319], [doi] .

    Abstract:
    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.