Diffusional Channeling in the Sulfate Activating Complex: Combined Continuum Modeling and Coarse-grained Brownian Dynamics Studies
Chemistry Department, UCSD
Enzymes required for sulfur metabolism have been suggested to gain efficiencyby restricted diffusion ("channeling") of an intermediate APS2- between activesites. This article describes modeling of the whole channeling process by numericalsolution of the Smoluchowski diffusion equation, as well as by coarse-grainedBrownian dynamics. The results suggest that electrostatics plays an essential rolein the APS2- channeling. Furthermore, with coarse-grained Brownian dynamics,the substrate channeling process has been studied with reactions in multiple activesites. Our simulations provide a bridge for numerical modeling with Browniandynamics to simulate the complicated reaction and diffusion and raise importantquestions relating to the electrostatically mediated substrate channeling in vitro, insitu and in vivo.
Monday, April 14, 2008
11:00AM AP&M 2402
Center for Computational Mathematics9500 Gilman Dr. #0112La Jolla, CA 92093-0112Tel: (858)534-9813