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Progress on the cellular Ca2+ diffusion studies using the realistic t-tubule geometry
Yuhui Cheng
Chemistry Department, UCSD
Abstract:
Enzymes required for sulfur metabolism have been suggested to gain efficiency by restricted diffusion ("channeling") of an intermediate APS2- between active sites. This article describes modeling of the whole channeling process by numerical solution of the Smoluchowski diffusion equation, as well as by coarse-grained Brownian dynamics. The results suggest that electrostatics plays an essential role in the APS2- channeling. Furthermore, with coarse-grained Brownian dynamics, the substrate channeling process has been studied with reactions in multiple active sites. Our simulations provide a bridge for numerical modeling with Brownian dynamics to simulate the complicated reaction and diffusion and raise important questions relating to the electrostatically mediated substrate channeling in vitro, in situ and in vivo.
Thursday, February 12, 2009
11:00AM AP&M 2402
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Randolph E. Bank
Philip E. Gill
Michael Holst
Administrative Contact:
[ Click to Send Email ]
Yuhui Cheng
Chemistry Department, UCSD
Abstract:
Enzymes required for sulfur metabolism have been suggested to gain efficiency by restricted diffusion ("channeling") of an intermediate APS2- between active sites. This article describes modeling of the whole channeling process by numerical solution of the Smoluchowski diffusion equation, as well as by coarse-grained Brownian dynamics. The results suggest that electrostatics plays an essential role in the APS2- channeling. Furthermore, with coarse-grained Brownian dynamics, the substrate channeling process has been studied with reactions in multiple active sites. Our simulations provide a bridge for numerical modeling with Brownian dynamics to simulate the complicated reaction and diffusion and raise important questions relating to the electrostatically mediated substrate channeling in vitro, in situ and in vivo.
Thursday, February 12, 2009
11:00AM AP&M 2402