Cover Image, Volume 35, Issue 25



On page 1835 (DOI: 10.1002/jcc.23693), Tatsuki Negami, Kentaro Shimizu, and Tohru Terada report the use of coarse-grained molecular dynamics (CGMD) simulations with the MARTINI force field reproduce the protein-ligand binding processes. Arrows in the image depict fluxes of the ligand averaged over the periods when the ligand approaches the ligand-binding site in the CGMD simulations of the levansucrase-sucrose system. The image demonstrates that the CG ligand molecules tend to enter the ligand-binding pocket through grooves on the protein surface.