BibSonomy :: user  :: hlwoodcock ::

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(3)   

• Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics
  Y. S. Lee and M. Hodoscek and B. R. Brooks and P. F. Kador Biophysical Chemistry70(3):203--216(1998)
  to aldose mechanism aldehyde crystal-structure enzyme reductase dynamics donor active-site mutagenesis bernie site-directed simulations qmmm proton catalytic tyrosine-48 inhibition nadph diabetic combined complications binding potentials mutant by hlwoodcock and 1 other person on Jun 16, 2006, 5:03 AM
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• Hiv-1 protease cleavage mechanism: a theoretical investigation based on classical md simulation and reaction path calculations using a hybrid qm/mm potential
  D. C. Chatfield and K. P. Eurenius and B. R. Brooks Theochem-Journal of Molecular Structure423(1-2):79--92(1998)
  to computer molecular-dynamics aqueous-solution mechanism simulation free-energies enzyme catalysis state-analog dynamics quantum immunodeficiency active-site chemical bernie qmmm proteinases phospholipase-a2 potential aspartic molecular human combined virus-1 binding inhibitor hiv-protease by hlwoodcock and 1 other person on Jun 16, 2006, 5:03 AM
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• Molecular properties from combined qm/mm methods. i. analytical second derivative and vibrational calculations
  Q. Cui and M. Karplus J. Chem. Phys.112(3):1133--1149(2000)
  to force-field 2nd water basis energies normal-modes triosephosphate derivatives gaussian-type combined bibtex-import liquid dynamics quantum isomerase harmonic simulations electronic-structure zero-point by hlwoodcock on Jun 16, 2006, 5:03 AM
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