Molecular-dynamics simulation of dioxygen egress from 12/15-lipoxygenase-arachidonic acid complex.
Extensive random-acceleration molecular-dynamics (RAMD) simulations of the egress of dioxygen (O₂) from a model of rabbit 12/15-lipoxygenase-arachidonic acid complex disclosed several exit portals in addition to those previously described from implicit ligand sampling calculations and limited MD simulations.
Accademia Lucchese di Scienze, Lettere e Arti, Classe di Scienze, Palazzo Ducale, IT-55100 Lucca. francesco.pietra@accademialucchese.it
Francesco
F
Pietra
D000818:Animals; D001092:Arachidonate 12-Lipoxygenase / Q000737:chemistry* / Q000378:metabolism; D001093:Arachidonate 15-Lipoxygenase / Q000737:chemistry* / Q000378:metabolism; D016718:Arachidonic Acid / Q000737:chemistry*; D001665:Binding Sites; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D011817:Rabbits
C475064:12-15-lipoxygenase; D016718:Arachidonic Acid; D001092:Arachidonate 12-Lipoxygenase; D001093:Arachidonate 15-Lipoxygenase; D010100:Oxygen