Cover Image, Volume 33, Issue 31
Article first published online: 18 OCT 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 31, pages i–ii, 5 December 2012
How to Cite
(2012), Cover Image, Volume 33, Issue 31. J. Comput. Chem., 33: i–ii. doi: 10.1002/jcc.23171
- Issue published online: 18 OCT 2012
- Article first published online: 18 OCT 2012
- Cited By
The front cover illustrates the relevance of receptor conformational change during ligand binding for the pharmaceutically relevant cAMP-dependent protein kinase. In the work by Johannes Flick, Frank Tristram and Wolfgang Wenzel on page 2504, an efficient multi-stage backbone reconstruction algorithm is developed for receptor loop-regions in docking simulations. This approach significantly improves binding mode prediction starting from apo structures or cross docking simulations and permits modeling of allosteric mechanisms. The picture shows the structures of the apo receptor in red, the holo ligand and holo receptor in yellow as compared to the simulated ligand and receptor conformations in green. By considering the natural receptor flexibility in the simulations it is possible to predict the ligand binding position with high accuracy.