GRID/tetrahedral intermediate computational approach to the study of selectivity of penicillin G acylase in amide bond synthesis.

@article{Basso2002GRIDtetrahedralIC,
  title={GRID/tetrahedral intermediate computational approach to the study of selectivity of penicillin G acylase in amide bond synthesis.},
  author={Alessandra Basso and Paolo Braiuca and Cynthia Ebert and Lucia Gardossi and P. Edith Linda and Fabio Benedetti},
  journal={Biochimica et biophysica acta},
  year={2002},
  volume={1601 1},
  pages={85-92}
}
Molecular modelling was used to investigate the catalytic site of penicillin G acylase (PGA) by building up a simple enzyme-ligand model able to describe and predict the enzyme selectivity. The investigation was based on a double computational approach: first, the GRID computational procedure was applied to gain a qualitative description of the chemical features of the PGA active site; second, a classical "transition state approach" was used to simulate the tetrahedral intermediates and to… CONTINUE READING
2 Citations
0 References
Similar Papers

Similar Papers

Loading similar papers…