[PDF][PDF] Coupled optimization in protein docking

JC Mitchell, JB Rosen, AT Phillips… - Proceedings of the third …, 1999 - dl.acm.org
JC Mitchell, JB Rosen, AT Phillips, LF Ten Eyck
Proceedings of the third annual international conference on Computational …, 1999dl.acm.org
Here, we introduce a new approach to macromolecular dock-ing which combines the
continuous global optimization w rithm CGU 16,221 with the grid-based conformational
search engine DOT 124). We also detail the use of this method to dock acetylcholine into the
fasciculin-acetylchollnestersse complex. Fssciculin blocks acce~ to the long, narrow
pathway leading to the active site, which is located in the interior of the acetylcholinestersse.
For this reason, finding the location computationally is rather non-trivial. We not only …
Abstract
Here, we introduce a new approach to macromolecular dock-ing which combines the continuous global optimization w rithm CGU 16,221 with the grid-based conformational search engine DOT 124). We also detail the use of this method to dock acetylcholine into the fasciculin-acetylchollnestersse complex. Fssciculin blocks acce~ to the long, narrow pathway leading to the active site, which is located in the interior of the acetylcholinestersse. For this reason, finding the location computationally is rather non-trivial. We not only successfully identified the optimal docking configuration, but were able to do so in a matter of hours.
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