The Binding Energy of HIV-1 Protease Inhibitor

  • Published : 19960100

Abstract

The potential energies of HIV-1 protease, inhibitor, and their complex have been calculated by molecular mechanics and the "binding energy", defined as the difference between the potential energy of complex and the sum of potential energies of HIV-1 protease and its inhibitor, has been compared to the free energy in inhibition reaction. The trend in these binding energies seems to agree with that in free energies.

Keywords

References

  1. Nature v.324 Clavel, F.;Guyader, M.;Guetard, D.;Salle, M.;Montagnier, L.;Alizon, M.
  2. Nature(London) v.326 Guyader, M.;Emerman, M.;Sonigo, P.;Clavel, F.;Montagnier, L.;Alizon, M.
  3. J. Med. Res. Rev. v.10 W. Greenlee
  4. Chemworld v.33 no.2 Won, Y. D.;Yu, S. W.
  5. J. Comp. Chem. v.4 Brooks, B. R.;Bruccoleri, R.;Olafson, B.;States, D.;Swaminathan, S.;Karplus, M.
  6. Protein Engineering v.5 no.1 Alexander Tropsha;Jan Hermans
  7. Groningen Molecular Simulation(GROMOS) van Gunsteren, W. F.;Berendsen, H. J. C.
  8. Journal of Computer-Aided Molecular Design v.7 Gerber, P. R.;Mark, A. E.;van Gunsteren, W. F.
  9. J. Comp. Chem. v.2 Weiner, P. K.;Kollman, P. A.
  10. Journal of Computer-Aided Molecular Design v.7 Piotr Cieplak;Kollman, P. A.
  11. Discover, User guide(ver 2.8) Biosym Technologies Inc.
  12. Discover, User guide(ver 2.8) Biosym Technologies Inc.
  13. InsightⅡ, User guide(ver 2.1.0) Biosym Technologies Inc.
  14. Discover, User guide(ver 2.8) Biosym Technologies Inc.
  15. Proteins v.4 Dauber-Osguthorpe, P.;Roberts, V. A.;Osguthorpe, D. J.;Woliff, J.;Genest, M.;Hagler, A. T.
  16. Protein Engineering v.5 no.7 Clare E. Sansom;Jin Wu;Irene T. Weber
  17. Nature v.337 Maria Miller(et al.)
  18. J. Amer. Chem. Soc. v.108 Whitlow, M.;Teeter, M. M.
  19. Biochemistry v.28 Novotny, J.;Bruccolen, R. E.;Saul, F. A.
  20. Science v.245 Alexander Wlodawer(et al.)
  21. Cell v.54 Schneider, J.;Kent, S. B. H.
  22. FEBS letters v.247 Anthony D. Richards(et al.)