Computational enzymology.

  title={Computational enzymology.},
  author={Mark A. Cunningham and Paul A. Bash},
  volume={79 11},
Numerical simulations of enzyme reaction mechanisms are beginning to provide quantitative as well as qualitative insights. Methods based on hybrid quantum mechanical/molecular mechanical technique permit the natural inclusion of protein solvation effects. Coupled with modern experimental techniques, the numerical simulations are providing details at the… CONTINUE READING