Calculation of relative differences in the binding free energies of HIV1 protease inhibitors: a thermodynamic cycle perturbation approach.

@article{Reddy1994CalculationOR,
  title={Calculation of relative differences in the binding free energies of HIV1 protease inhibitors: a thermodynamic cycle perturbation approach.},
  author={M. Rami Reddy and M D Varney and Vincent Kalish and Vellarkad N. Viswanadhan and Krzysztof Appelt},
  journal={Journal of medicinal chemistry},
  year={1994},
  volume={37 8},
  pages={1145-52}
}
An iterative computer-assisted drug design (CADD) method that combines molecular mechanics, dynamics, thermodynamic cycle perturbation (TCP) calculations, molecular design, synthesis, and biochemical testing of peptidomimetic inhibitors and crystallographic structure determination of the protein-inhibitor complexes has been successfully applied to the design of novel inhibitors for the HIV1 protease. The first "designer" compound in this series (I) was designed by replacing the C-terminal Val… CONTINUE READING