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Cover Image, Volume 35, Issue 25
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23722
Subject(s) - cover (algebra) , ligand (biochemistry) , molecular dynamics , computer science , image (mathematics) , chemistry , information retrieval , bioinformatics , computational chemistry , artificial intelligence , biology , engineering , biochemistry , mechanical engineering , receptor
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.