Search Results

Structure-based Drug Metabolism Predictions for Drug Design

Authors: Sun, Hao; Scott, Dennis O.

Source: Chemical Biology & Drug Design, Volume 75, Number 1, January 2010 , pp. 3-17(15)

Publisher: Blackwell Publishing

Optimization of Many-Body Wave Function

Author: Maezono, Ryo

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 12, December 2009 , pp. 2474-2482(9)

Publisher: American Scientific Publishers

A First-Principle Exploration of Heme a and Heme a₃ of the Bovine Cytochrome c Oxidase in Reduced and Oxidized Charge States

Authors: Boero, Mauro; Kang, Jiyoung; Tokumoto, Shin; Tateno, Masaru

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 12, December 2009 , pp. 2640-2647(8)

Publisher: American Scientific Publishers

Evaluation of Electronic and Geometrical Properties of the Blue Copper Site in Fully Solvated Azurin by QM/MM Hybrid Calculations Using a New Interface Program Connecting QM and MM Engines

Authors: Ohta, Takehiro; Hagiwara, Yohsuke; Kang, Jiyoung; Nishikawa, Keigo; Yamamoto, Tetsunori; Nagao, Hidemi; Tateno, Masaru

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 12, December 2009 , pp. 2648-2655(8)

Publisher: American Scientific Publishers

Theoretical investigation of the oxidation pathways of HO^•-initiated reactions of acrolein, methacrolein, and trans-crotonaldehyde

Author: El-Taher, Sabry

Source: Canadian Journal of Chemistry, Volume 87, Number 12, 1 December 2009 , pp. 1716-1726(11)

Publisher: NRC Research Press

Stereospecificity of Diels-Alder Reactions Validated Using Ab Initio Calculations: Synthesis of Novel Coumarin and Phenanthridine Derivatives

Authors: El-Shafei, A.; Fadda, A. A.; Abdel-Gawad, I. I.; Youssif, E. H. E.

Source: Synthetic Communications, Volume 39, Number 16, January 2009 , pp. 2954-2972(19)

Publisher: Taylor and Francis Ltd

Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Authors: Abdallah, Mariam R.; Hasan, Muhammad A.; Zaki, Mohamed I.

Source: Adsorption Science and Technology, Volume 27, Number 3, April 2009 , pp. 215-253(39)

Publisher: Multi-Science Publishing Co Ltd

Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al

Authors: Botis, S.M.; Pan, Yuanming

Source: Mineralogical Magazine, Volume 73, Number 4, August 2009 , pp. 537-550(14)

Publisher: Mineralogical Society

Theoretical study on the thermal decomposition of model compounds for Poly (dialkyl fumarate)

Authors: Wang, Yanling; Wang, Xueye; Liu, Liming; Peng, Xinyu

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1043-1049(7)

Publisher: Springer

Ab Initio studies of receptor interactions with AMPA ((S)-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl) propionic acid ) and Kainic acid (2S-(2α,3β,4β))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid

Authors: Champeil, Elise; Proni, Gloria; Sapse, Danielle

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1109-1117(9)

Publisher: Springer

Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase

Authors: Brudnik, Katarzyna; Gola, Agnieszka; Jodkowski, Jerzy

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1061-1066(6)

Publisher: Springer

Chromium speciation in oxide-type compounds: application to minerals, gems, aqueous solutions and silicate glasses

Author: Farges, François

Source: Physics and Chemistry of Minerals, Volume 36, Number 8, September 2009 , pp. 463-481(19)

Publisher: Springer

Modeling of Variation of Electronic Structure of Graphite Clusters Induced by Variation of Graphene Layer Number

Authors: Osadchy, A.V.; Obraztsova, E.D.

Source: Journal of Nanoelectronics and Optoelectronics, Volume 4, Number 2, August 2009 , pp. 236-238(3)

Publisher: American Scientific Publishers

Hexanitrohexaazaadamantane: A New Potential High-Energy-Density Compound Superior to Hexanitrohexaazaisowurtzitane (CL-20)

Authors: Xu, Xiao-Juan; Zhu, Wei-Hua; Xiao, He-Ming

Source: Journal of Energetic Materials, Volume 27, Number 4, October 2009 , pp. 247-262(16)

Publisher: Taylor and Francis Ltd

A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu

Authors: Lu, Xiao-Gang; Chen, Qing

Source: Philosophical Magazine, Volume 89, Number 25, September 2009 , pp. 2167-2194(28)

Publisher: Taylor and Francis Ltd

Structural and IR-Spectroscopic Elucidation of Dipeptide L-Threonyl-LMethionine in Solid State

Authors: Chapkanov, A. G.; Zareva, S. Y.

Source: Protein and Peptide Letters, Volume 16, Number 11, November 2009 , pp. 1277-1280(4)

Publisher: Bentham Science Publishers

Theoretical study of the electronic spectra of s-triazine vapour

Author: Chong, Delano P.

Source: Canadian Journal of Chemistry, Volume 87, Number 8, 1 August 2009 , pp. 1148-1153(6)

Publisher: NRC Research Press

Ab initio structural parameters and transition pressures of GaNxAs1-x dilute alloys

Authors: Zerroug, S.; Sahraoui, F. Ali; Bouarissa, N.

Source: Philosophical Magazine, Volume 89, Number 20, July 2009 , pp. 1611-1619(9)

Publisher: Taylor and Francis Ltd

Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium

Authors: Tunde Raji, Abdulrafiu; Scandolo, Sandro; Mazzarello, Riccardo; Nsengiyumva, Schadrack; Harting, Margit; Thomas Britton, David

Source: Philosophical Magazine, Volume 89, Number 20, July 2009 , pp. 1629-1645(17)

Publisher: Taylor and Francis Ltd

Specificity of 13C NMR Shielding Calculations in Thiocarbonyl Compounds

Authors: Rozhenko, Alexander; Trachevsky, Vladimir

Source: Phosphorus, Sulfur, and Silicon and the Related Elements, Volume 184, Number 6, June 2009 , pp. 1386-1405(20)

Publisher: Taylor and Francis Ltd