TGQR 2010Q4 Report.pdf - Teragridforum.org

222. Doubleday, C.; Hakim, N. “Trajectory Dynamics of O( 3 P) Reactions with CH 2
F and CH 2
Cl
Radicals”.
223. Doubleday, C.; Goldenberg, S. “Trajectory Study of a Gas Phase Nucleophilic Addition to a
Carbonyl: H – + HCOF”.
CHE090124
224. Identification of histidine biosynthesis inhibitors using docking, ensemble rescoring and whole cell
assays S. T. Henriksen, J. Liu, G. Estiu, Z. N. Oltvai, O. Wiest Bioorg. Med. Chem 2010 In press
225. Thermal behavior, powder X-ray diffraction, DFT calculations and vibrational spectra of barium
bis(pentacyanonitrosylchromate) octahydrate, Ba(3)[Cr(CN)(5)NO](2).8H(2)O(D(2)O D. B. Soria, G.L. Estiu,
R. Carbonio, P.J. Aymonimo. Spectrochim Acta A Mol Biomol Spectrosc 2010. PubMed ID 20457005
226. Affinity of sulfamates and sulfamides to Carbonic Anhydrase II isoform: experimental and molecular
modeling approaches L. Gavernet, J. Gonzalez Funes, L.Bruno-Blanch, G. Estiu, A. Maresca, C. Supuran J.
Chem. Inf. Model. In press
227. On the Inhibition of Histone Deacetylase 8. G. Estiu, N. West, R. Mazitschek, E.Greenberg, J.
Bradner, O. Wiest. Bioorg. Med. Chem. 2010, 18(11), 4103-4110
228. Mechanism of unfolding of the helicate [Cu2(mphenpr) 2]2+ into the [Cu(mphenpr)]+ monomer
(mphenpr = 1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane) and its coupling to the chlorocarbon
dehalogenation. On the participation of metastable copper-alkyl species. L. Lemus, J. Guerrero,
J.Costamagna, G. Estiu, G. Ferraudi, A. G. Lappin, A. Oliver and B. C. Noll, Inorg.Chem. 2010, 49, 4023.
229. Selective Inhibition of BET Bromodomains. P. Filippakopoulos1, J. Qi, S. Picaud, Y. Shen, W. B.
Smith, O. Fedorov, E. M. Morse, T. Keates, T. T. Hickman, I.Felletar, M. Philpott, Sh. Munro, N. West, M. J.
Cameron, T., D. Heightman, N. La Thangue, A. Kung, Ch. A. French, O. Wiest, S. Knapp, J. E. Bradner.
Nature, accepted for publication.
230. On the Structure and Dynamics of GNA A.T. Johnson,.M. Schlegel, E. Meggers, L.O. Essen, O.
Wiest J. Am. Chem. Soc. accepted for publication.
231. Application of Q2MM for Stereoselective Reactions S. N. Lill, P. Donoghue, A. Forbes, V.
Verdolino, O. Wiest, P. Rydberg, , P.O. Norrby Curr. Org. Chem. 2010 accepted
232. On the Mechanism of the Rhodium Catalyzed Acrylamide Hydrogenation. V. Verdolino, A. Forbes,
P. Helquist, P. O. Norrby, O. Wiest J. Mol. Cat A 2010, 324, 9-14
233. Quantum Mechanical Studies of Transition Metal Catalyzed Hydrogenations V. Verdolino, A.
Forbes, P. Helquist, O. Wiest. Submitted.
CHE100115
234. Giagou, T.; Meyer, M. P. “Mechanism of the Swern Oxidation: Significant Deviations from
Transition State Theory” J. Org. Chem.(submitted).
235. Zhu, H.; Meyer, M. P. “Cationic Intermediates in Friedel-Crafts Acylation: Structural Information
from Theory and Experiment” Chem. Comm. (Invited article for ‘Emerging Investigators’ issue: submitted).
236. Giagou, T.; Meyer, M. P. “Kinetic Isotope Effects in Asymmetric Reactions” Chem. Eur. J. (Invited
Concept article: provisionally accepted).
MCA08X021
237. J.L. Belof, C.R. Cioce, X. Xu, X.P. Zhang, B. Space, H.L. Woodcock “Characterization of Tunable
Radical Metal-Carbenes: Key Intermedia tes in Catalytic Cyclopropanation”, J. Am. Chem. Soc., (submitted)