Cover Image, Volume 35, Issue 7
Article first published online: 15 FEB 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 7, pages i–ii, 15 March 2014
How to Cite
(2014), Cover Image, Volume 35, Issue 7. J. Comput. Chem., 35: i–ii. doi: 10.1002/jcc.23552
- Issue published online: 15 FEB 2014
- Article first published online: 15 FEB 2014
- Cited By
The cover represents the docking of the Lewis Y tumor-associated antigen (tetrasaccharide) into the binding site of the antibody Fab fragment (PDB ID: 1S3K). The lowest energy pose obtained using AutoDock 3 (shown in pink) is compared to the crystallographic ligand (shown in green); with Pose RMSD = 5.7 Å for all ring atoms. Then, after the inclusion of the carbohydrate intrinsic (CHI) conformational energy, compared to the crystal ligand, Pose RMSD = 0.6 Å. The rescoring of docked oligosaccharide poses using CHI energies improves the ranking of poses generated with several docking algorithms, as demonstrated by Anita Nivedha et al. on page 526.