Gallery of Biomolecular Simulations

Molecular dynamics of Fasciculin 2 (Fas2) binding to Acetylcholinesterase (AChE)

Dynamics of Opening of the Backdoor:

[ View MPG (1.2M) animations. ]

The Side Door -- Shifting of the long Omega-Loop:

[ View MPG (1.3M) animations. ]

Mechanical Counterbalance of Fas2 to Maximize Binding:

[ View MPG (2.2M) animations. ]

For more information on the AChE/Fas2 dynamics work described here, please contact Jennifer M. Bui.

Jennifer M. Bui, K. Tai, J.A. McCammon, Acetylcholinesterase: Enhanced Fluctuations and Alternative Routes to the Active Site in the Complex with Fasciculin-2, J. Am. Chem. Soc.; 2004; 126(23) pp 7198 - 7205

Jennifer M. Bui and J. Andrew McCammon, Acetylcholinesterase: Pivotal roles of its long omega loop (Cys69-Cys96) in regulating substrate binding, J. Chemico-Biological Interactions, 157-158, 2005, p357.

McCammon Group, UCSD (http://mccammon.ucsd.edu/)
Created by Cameron Mura on Fri May 7 17:14:13 PDT 2004.
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