Cover Image, Volume 34, Issue 19
Article first published online: 14 JUN 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 19, pages i–ii, 15 July 2013
How to Cite
(2013), Cover Image, Volume 34, Issue 19. J. Comput. Chem., 34: i–ii. doi: 10.1002/jcc.23358
- Issue published online: 14 JUN 2013
- Article first published online: 14 JUN 2013
- Cited By
To facilitate the computational study of proteins in the AlkB family and related α-ketoglutarate/Fe(II)-dependent dioxygenases, Xueqin Pang, Keli Han, and Qiang Cui on page 1620 test a simple modeling strategy for the non-heme Fe(II) site in which the iron is represented by a simple +2 point charge with Lennard–Jones parameters. Molecular dynamics simulations indicate that the crystal structure of AlkB-dsDNA undergoes significant structural relaxations in a solution. This explains why, unlike another member of the AlkB family also studied here, AlkB prefers ssDNA over dsDNA as the natural substrate for DNA repair.