Cover Image, Volume 33, Issue 29


original image

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.