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Full-Text Articles in Social and Behavioral Sciences
Spectroscopic Study Of The Benchmark Mn+-H2 Complex, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Spectroscopic Study Of The Benchmark Mn+-H2 Complex, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Faculty of Science - Papers (Archive)
We have recorded the rotationally resolved infrared spectrum of the weakly bound Mn+-H2 complex in the H-H stretch region (4022-4078 cm(-1)) by monitoring Mn+ photodissociation products. The band center of Mn+-H2, the H-H stretch transition, is shifted by -111.8 cm(-1) from the transition of the free H2 molecule. The spectroscopic data suggest that the Mn+-H2 complex consists of a slightly perturbed H2 molecule attached to the Mn+ ion in a T-shaped configuration with a vibrationally averaged intermolecular separation of 2.73 A. Together with the measured Mn+...H2 binding energy of 7.9 kJ/mol (Weis, P.; et al. J. Phys. Chem. A 1997, …
A Spectroscopic And Dft Study Of Thiophene-Substituted Metalloporphyrins As Dye-Sensitized Solar Cell Dyes, Sanjeev Gambhir, Keith C. Gordon, David L. Officer, Samual J. Lind
A Spectroscopic And Dft Study Of Thiophene-Substituted Metalloporphyrins As Dye-Sensitized Solar Cell Dyes, Sanjeev Gambhir, Keith C. Gordon, David L. Officer, Samual J. Lind
Faculty of Science - Papers (Archive)
A combination of density functional theory calculations, electronic absorption and resonance Raman spectroscopy has been applied to a series of beta-substituted zinc porphyrins to elucidate how the substituent affects the electronic structure of the metalloporphyrin and assign the nature of electronic transitions in the visible region. The use of conjugated beta substituents invokes a large perturbation to both the nature and energy of the frontier molecular orbitals and results in the generation of additional molecular orbitals from the parent metalloporphyrin species. A complicated electronic absorption spectra is observed which can be rationalised by an extension of Goutermans' four-orbital model. The …
On The Utilization Of Energy Minimization To The Study Of Ion Selectivity, Haibo Yu, Benoit Roux
On The Utilization Of Energy Minimization To The Study Of Ion Selectivity, Haibo Yu, Benoit Roux
Faculty of Science - Papers (Archive)
The major pitfalls in studying ion selectivity in binding site models using energy minimization based methods are examined and discussed. It is shown that the properties derived from energy minimization are strongly configuration-dependent and that the results should be interpreted with caution. It is concluded that computational studies of ion selectivity must include thermal fluctuations and entropic effects.
Nmr Study Of Complexes Between Low Molecular Mass Inhibitors And The West Nile Virus Ns2b-Ns3 Protease, X Su, Kiyoshi Ozawa, Hiromasa Yagi, S P. Lim, D Wen, D Ekonomiuk, D Huang, T Keller, S Sonntag, A Caflisch, S G. Vasudevan, G Otting
Nmr Study Of Complexes Between Low Molecular Mass Inhibitors And The West Nile Virus Ns2b-Ns3 Protease, X Su, Kiyoshi Ozawa, Hiromasa Yagi, S P. Lim, D Wen, D Ekonomiuk, D Huang, T Keller, S Sonntag, A Caflisch, S G. Vasudevan, G Otting
Faculty of Science - Papers (Archive)
The two-component NS2B-NS3 protease of West Nile virus is essential for its replication and presents an attractive target for drug development. Here, we describe protocols for the high-yield expression of stable isotope-labelled samples in vivo and in vitro. We also describe the use of NMR spectroscopy to determine the binding mode of new low molecular mass inhibitors of the West Nile virus NS2B-NS3 protease which were discovered using high-throughput in vitro screening. Binding to the substrate-binding sites S1 and S3 is confirmed by intermolecular NOEs and comparison with the binding mode of a previously identified low molecular mass inhibitor. Our …