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  1. 1.   Tautomerism and Magnesium Chelation of HIV-1 Integrase Inhibitors: A Theoretical Study
  2. Liao, C. Z.; Nicklaus, M. C.
  3. Chemmedchem. 2010, Jul 5; 5(7): 1053-1066.
  1. 2.   A theoretical study of anthrax lethal factor inhibition by a set of novel carbamimidolyl-aryl-vinyl-carboxamidines: A possible mechanism involving zinc-ligation by amidine
  2. Nguyen, T. L.; Panchal, R. G.; Topol, I. A.; Lane, D.; Kenny, T.; Burnett, J. C.; Hermone, A. R.; McGrath, C.; Burt, S. K.; Gussio, R.; Bavari, S.
  3. Journal of Molecular Structure-theochem. 2007, Nov; 821(1-3): 139-144.
  1. 3.   Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole
  2. Kieninger, M.; Cachau, R. E.; Oberhammer, H.; Ventura, O. N.
  3. International Journal of Quantum Chemistry. 2007, Feb; 107(2): 403-417.
  1. 4.   Fluorination approach to achieving tunable-optical-gap and large-optical-gap nanomaterials from carbon-caged nanoparticles
  2. Xie, J. R. H.; Zhao, J. J.; Sun, G. Y.; Cioslowski, J.
  3. Journal of Computational and Theoretical Nanoscience. 2007, Jan; 4(1): 142-146.
  1. 5.   E/Z conformation and the vibrational spectroscopy of Me2NN(O)=NOMe
  2. Bohle, D. S.; Ivanic, J.; Saavedra, J. E.; Smith, K. N.; Wang, Y. N.
  3. Journal of Physical Chemistry A. 2005, DEC 15; 109(49): 11317-11321.
  1. 6.   Structure, stability, and NMR properties of lower fullerenes C-38-C-50 and azafullerene C44N6
  2. Sun, G. Y.; Nicklaus, M. C.; Xie, R. H.
  3. Journal of Physical Chemistry A. 2005, MAY 26; 109(20): 4617-4622.
  1. 7.   (salen)Mn-III compounds as nonpeptidyl mimics of catalase. Mechanism-based tuning of catalase activity: A theoretical study
  2. Abashkin, Y. G.; Burt, S. K.
  3. Inorganic Chemistry. 2005, MAR 7; 44(5): 1425-1432.
  1. 8.   Chemistry of the diazeniumdiolates. O- versus N-alkylation of the RNH[N(O)NO](-) ion
  2. Saavedra, J. E.; Bohle, D. S.; Smith, K. N.; George, C.; Deschamps, J. R.; Parrish, D.; Ivanic, J.; Wang, Y. N.; Citro, M. L.; Keefer, L. K.
  3. Journal of the American Chemical Society. 2004, OCT 13; 126(40): 12880-12887.
  1. 9.   (Salen)Mn(III) compound as a nonpeptidyl mimic of catalase: DFT study of the metal oxidation by a peroxide molecule
  2. Abashkin, Y. G.; Burt, S. K.
  3. Journal of Physical Chemistry B. 2004 108(8): 2708-2711.
  1. 10.   Tuning spectral properties of fullerenes by substitutional doping
  2. Xie, R. H.; Bryant, G. W.; Sun, G. Y.; Kar, T.; Chen, Z. F.; Smith, V. H.; Araki, Y.; Tagmatarchis, N.; Shinohara, H.; Ito, O.
  3. Physical Review B. 2004 69(20, Art. No. 201403):
  1. 11.   Theoretical study of the acidic hydrolysis of adendsine in aqueous solution by density functional theory
  2. Sun, G.; Nicklaus, M. C.; Marquez, V. E.
  3. Abstracts of Papers of the American Chemical Society. 2003 225(Part 1): U769-U769.
  1. 12.   Chemistry of the diazeniumdiolates - 1. Structural and spectral characteristics of the N(O)NO (-) functional group
  2. Keefer, L. K.; Flippen-Anderson, J. L.; George, C.; Shanklin, A. P.; Dunams, T. A.; Christodoulou, D.; Saavedra, J. E.; Sagan, E. S.; Bohle, D. S.
  3. Nitric Oxide-Biology and Chemistry. 2001 5(4): 377-394.
  1. 13.   Experimental determination and calculations of redox potential descriptors of compounds directed against retroviral zinc fingers: Implications for rational drug design
  2. Topol, I. A.; McGrath, C.; Chertova, E.; Dasenbrock, C.; Lacourse, W. R.; Eissenstat, M. A.; Burt, S. K.; Henderson, L. E.; Casas-Finet, J. R.
  3. Protein Science. 2001 10(7): 1434-1445.
  1. 14.   Protonation of Glycine and Alanine - Proton Affinities, Intrinsic Basicities and Proton Transfer Path
  2. Topol, I. A.; Burt, S. K.; Toscano, M.; Russo, N.
  3. Theochem-Journal of Molecular Structure. 1998 430: 41-49.
  1. 15.   A Quantum-Mechanical Study of Metal Binding Sites in Zinc Finger Structures
  2. Topol, I. A.; Casasfinet, J. R.; Gussio, R.; Burt, S. K.; Erickson, J. W.
  3. Theochem-Journal of Molecular Structure. 1998 423(1-2): 13-28.
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