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The DNA-M.HhaI- (open form-) S-adenosylhomocysteine (SAH) ternary complex built by protein-DNA docking model is used as the starting structure and then optimized by conventional MD simulation.
Piperazine-substituted derivative, 5b, with potent topo I and moderate topo II activities intercalated between DNA bases and interacted with topos through H-bonds at the DNA cleavage site of a docking model.
In a molecular docking model, compounds 9 and 15c interacted with Topo I-DNA through a different binding mode from 1 and 3.
Also a Surflex-Dock docking model of 7e was studied.
A Surflex-Dock docking model of 7f was also studied.
c A docking model of P450cam and PdX.
Thus, the docking model of the GrxS14 dimer is valid.
The docking model of STAM1 UIM-ubiquitin complex is suggested.
The docking model was generated as described previously [16].
Why are the acyl chains absent from the docking model?
For each level of receptor, we compared results based upon the "sharing" docking model with results generated using a "competing" docking model.
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