A molecularly imprinted catalyst designed by a computational approach in catalysing a transesterification process.

@article{Meng2004AMI,
  title={A molecularly imprinted catalyst designed by a computational approach in catalysing a transesterification process.},
  author={Zihui Meng and Tomohiko Yamazaki and Koji Sode},
  journal={Biosensors & bioelectronics},
  year={2004},
  volume={20 6},
  pages={1068-75}
}
A computational approach was developed to optimize the monomer formulation of molecularly imprinted catalysts. A virtual library of the intermediates of a lipase-catalysed transesterification process was constructed using Chem3D software with p-nitrophenyl acetate as substrate. The energies of the intermediates were minimized using the semi-empirical MOPAC method with the most stable intermediate expected to lead to a higher turn over rate. According to the optimization results, a MIC was… CONTINUE READING

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