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  1. 1.   Structure elucidation and absolute configuration of metabolites from the soil-derived fungus Dictyosporium digitatum using spectroscopic and computational methods
  2. Tran, Trong D; Wilson,Brice; Henrich,Curtis; Wendt, Karen L; King, Jarrod; Cichewicz, Robert H; Stchigel, Alberto M; Miller, Andrew N; O'Keefe,Barry; Gustafson,Kirk
  3. Phytochemistry. 2020, May; 173: 112278.
  1. 2.   The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
  2. Lischka, Hans; Shepard, Ron; Müller, Thomas; Szalay, Péter G; Pitzer, Russell M; Aquino, Adelia J A; Araújo do Nascimento, Mayzza M; Barbatti, Mario; Belcher, Lachlan T; Blaudeau, Jean-Philippe; Borges, Itamar; Brozell, Scott R; Carter, Emily A; Das, Anita; Gidofalvi, Gergely; González, Leticia; Hase, William L; Kedziora, Gary; Kertesz, Miklos; Kossoski, Fábris; Machado, Francisco B C; Matsika, Spiridoula; do Monte, Silmar A; Nachtigallová, Dana; Nieman, Reed; Oppel, Markus; Parish, Carol A; Plasser, Felix; Spada, Rene F K; Stahlberg,Eric; Ventura, Elizete; Yarkony, David R; Zhang, Zhiyong
  3. The Journal of chemical physics. 2020, Apr 07; 152(13): 134110.
  1. 3.   Molecular insight into the interaction mechanisms of an annulated pyrazole (DB08446) with HIV-1 RT: a QM and QM/QM' study
  2. Wang, Yueping; Wang, Jiangyuan; Zhong, Peng; Li, Yiming; Lai, Christopher; He, Yanping
  3. MONATSHEFTE FUR CHEMIE. 2018, Oct; 149(10): 1919-1929.
  1. 4.   Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2
  2. Schmidt, M. W.; Ivanic, J.; Ruedenberg, K.
  3. Journal of Physical Chemistry A. 2010, Aug; 114(33): 8687-8696.
  1. 5.   Comparing interfacial dynamics in protein-protein complexes: an elastic network approach
  2. Zen, A.; Micheletti, C.; Keskin, O.; Nussinov, R.
  3. Bmc Structural Biology. 2010, Aug; 10: 13.
  1. 6.   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. 7.   Modeling spectral tuning in monomeric teal fluorescent protein mTFP1
  2. Topol, I.; Collins, J.; Nemukhin, A.
  3. Biophysical Chemistry. 2010, Jul; 149(3): 78-82.
  1. 8.   Fiber Dock: Flexible induced-fit backbone refinement in molecular docking
  2. Mashiach, E.; Nussinov, R.; Wolfson, H. J.
  3. Proteins-Structure Function and Bioinformatics. 2010, May; 78(6): 1503-1519.
  1. 9.   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. 10.   Natural resonance structures and aromaticity of the nucleobases
  2. Sun, G. Y.; Nicklaus, M. C.
  3. Theoretical Chemistry Accounts. 2007, Feb; 117(2): 323-332.
  1. 11.   Catalytic role of proton transfers in the formation of a tetrahedral adduct in a serine carboxyl peptidase
  2. Guo, H. B.; Wlodawer, A.; Nakayama, T.; Xu, Q.; Guo, H.
  3. Biochemistry. 2006, Aug; 45(30): 9129-9137.
  1. 12.   A systematic multireference perturbation-theory study of the low-lying states of SiC3
  2. Rintelman, J. M.; Gordon, M. S.; Fletcher, G. D.; Ivanic, J.
  3. Journal of Chemical Physics. 2006, JAN 21; 124(3, Art. No. 034303):
  1. 13.   Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A
  2. Park, J. G.; Sill, P. C.; Makiyi, E. F.; Garcia-Sosa, A. T.; Millard, C. B.; Schmidt, J. J.; Pang, Y. P.
  3. Bioorganic & Medicinal Chemistry. 2006, Jan; 14(2): 395-408.
  1. 14.   Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlFx versus MgF3
  2. Grigorenko, B. L.; Nemukhin, A. V.; Cachau, R. E.; Topol, I. A.; Burt, S. K.
  3. Journal of Molecular Modeling. 2005, NOV; 11(6): 503-508.
  1. 15.   Chemistry of the diazeniumdiolates: Z reversible arrow E isomerism
  2. Wang, Y. N.; Bohle, D. S.; Bonifant, C. L.; Chmurny, G. N.; Collins, J. R.; Davies, K. M.; Deschamps, J.; Flippen-Anderson, J. L.; Keefer, L. K.; Klose, J. R.; Saavedra, J. E.; Waterhouse, D. J.; Ivanic, J.
  3. Journal of the American Chemical Society. 2005, APR 20; 127(15): 5388-5395.
  1. 16.   (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. 17.   Risk calculations for cystic fibrosis in neonatal screening by immunoreactive trypsinogen and CFTR mutation tests
  2. Ogino, S.; Flodman, P.; Wilson, R. B.; Gold, B.; Grody, W. W.
  3. Genetics in Medicine. 2005, MAY-JUN; 7(5): 317-327.
  1. 18.   New insights on the evolution of the SMN1 and SMN2 region: simulation and meta-analysis for allele and haplotype frequency calculations
  2. Ogino, S.; Wilson, R. B.; Gold, B.
  3. European Journal of Human Genetics. 2004, DEC; 12(12): 1015-1023.
  1. 19.   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. 20.   Pseudorotational and conformational analysis of nucleosides and nucleotides using the online prosit service and ouantum mechanical calculations
  2. Sun, G. Y.; Voigt, J. H.; Marquez, V. E.; Nicklaus, M. C.
  3. Abstracts of Papers of the American Chemical Society. 2004, AUG 22; 228(Part 1): 026-CARB, Abstract U221-026-CARB, Abstract U222.
  1. 21.   Multiple proton translocation in biomolecular systems: concerted to stepwise transition in a simple model
  2. Kohanoff, J. J.; Cachau, R. E.
  3. Molecular Physics. 2004, MAY 10; 102(9-10): 1007-1014.
  1. 22.   Bayesian analysis for cystic fibrosis risks in prenatal and carrier screening
  2. Ogino, S.; Wilson, R. B.; Gold, B.; Hawley, P.; Grody, W. W.
  3. Genetics in Medicine. 2004, SEP-OCT; 6(5): 439-449.
  1. 23.   Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. 1. C-60, C59N+, and C48N12: Theory and experiment
  2. Xie, R. H.; Bryant, G. W.; Sun, G. Y.; Nicklaus, M. C.; Heringer, D.; Frauenheim, T.; Manaa, M. R.; Smith, V. H.; Araki, Y.; Ito, O.
  3. Journal of Chemical Physics. 2004 120(11): 5133-5147.
  1. 24.   (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. 25.   Theoretical study of the low lying electronic states of oxoX(salen) (X = Mn, Mn-, Fe, and Cr-) complexes
  2. Ivanic, J.; Collins, J. R.; Burt, S. K.
  3. Journal of Physical Chemistry A. 2004 108(12): 2314-2323.
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