Large-Scale Quantum Chemical Calculation on the Complexes of HIV-1 Protease and Inhibitors: A Relationship of Calculation Energies with Drug Effects of Inhibitors

@inproceedings{Yagi2012LargeScaleQC,
  title={Large-Scale Quantum Chemical Calculation on the Complexes of HIV-1 Protease and Inhibitors: A Relationship of Calculation Energies with Drug Effects of Inhibitors},
  author={Yoichiro Yagi and Yousuke Hattori and Yoshinobu Naoshima},
  year={2012}
}
We have carried out a large-scale biomolecular quantum chemical computation on the complexes of HIV-1 protease with six different peptidomimetic HIV-1 inhibitors by employing the ab initio fragment molecular orbital (FMO) method at MP2/6-31G calculation level, in order to clarify a relationship between the computed binding energy ΔE for the HIV-1 protease complexes and the clinically measured pharmacokinetic parameters such as maximum drug concentration (Cmax) and area under the drug… CONTINUE READING

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