Possible dynamic anchor points in a benzoxazinone derivative-human oxytocin receptor system--a molecular docking and dynamics calculation.

@article{Jjrt2007PossibleDA,
  title={Possible dynamic anchor points in a benzoxazinone derivative-human oxytocin receptor system--a molecular docking and dynamics calculation.},
  author={Bal{\'a}zs J{\'o}j{\'a}rt and {\'A}rp{\'a}d M{\'a}rki},
  journal={Journal of molecular modeling},
  year={2007},
  volume={13 1},
  pages={1-10}
}
In this study, we performed a molecular docking and dynamics simulation for a benzoxazinone-human oxytocin receptor system to determine the possible hydrophobic and electrostatic interaction points in the dynamic complex. After the homology modeling, the ligand was docked into the putative active using AutoDock 3.05. After the application of energetic and structural filters, the complexes obtained were further refined with a simulated annealing protocol (AMBER8) to remove steric clashes. Three… CONTINUE READING