Computational Characterization of Metal Binding Groups for Metalloenzyme Inhibitors.

  title={Computational Characterization of Metal Binding Groups for Metalloenzyme Inhibitors.},
  author={Kerwin D Dobbs and Amy M Rinehart and Michael H. Howard and Y J Zheng and Daniel A. Kleier},
  journal={Journal of chemical theory and computation},
  volume={2 4},
The mode of action of many pest or disease control agents involves inhibition of some metalloenzyme that is essential for the survival of the target organism. These inhibitors typically consist of a functional group that is capable of a primary binding interaction with the metal and a scaffold that is capable of secondary interactions with the remainder of the enzyme. To characterize the binding ability of various metal binding groups (BGs), we have performed electronic structure calculations… CONTINUE READING


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