Cover Image, Volume 33, Issue 29
Article first published online: 26 SEP 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 29, pages i–ii, 5 November 2012
How to Cite
(2012), Cover Image, Volume 33, Issue 29. J. Comput. Chem., 33: i–ii. doi: 10.1002/jcc.23147
- Issue published online: 26 SEP 2012
- Article first published online: 26 SEP 2012
- Cited By
Computational prediction of monosaccharide binding free energies to lectins using the linear interaction energy (LIE) method is based on explicit solvent molecular dynamics simulation of monosaccharide in its free and bound state, as presented by Sushil Kumar Mishra, Johan Sund, Johan Åqvist, and Jaroslav Koc̆a on page 2340. The situation is very difficult namely when the system includes ions because of large ligand-ion interaction energies and their sensitivity to force field parameters. To overcome this problem, the authors developed a new variant of the LIE model.