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Full-Text Articles in Physical Sciences and Mathematics
Effect Of Protein Stabilization On Charge State Distribution In Positive- And Negative Ion Electrospray Ionization Mass Spectra, Stephen J. Watt, Margaret Sheil, Jennifer L. Beck, Pavel Prosselkov, Gottfried Otting, Nicholas E. Dixon
Effect Of Protein Stabilization On Charge State Distribution In Positive- And Negative Ion Electrospray Ionization Mass Spectra, Stephen J. Watt, Margaret Sheil, Jennifer L. Beck, Pavel Prosselkov, Gottfried Otting, Nicholas E. Dixon
Faculty of Science - Papers (Archive)
Changes in protein conformation are thought to alter charge state distributions observed in electrospray ionization mass spectra (ESI-MS) of proteins. In most cases, this has been demonstrated by unfolding proteins through acidification of the solution. This methodology changes the properties of the solvent so that changes in the ESI-MS charge envelopes from conformational changes are difficult to separate from the effects of changing solvent on the ionization process. A novel strategy is presented enabling comparison of ESI mass spectra of a folded and partially unfolded protein of the same amino acid sequence subjected to the same experimental protocols and conditions. …
Interactions Between The Chloride Anion And Aromatic Molecules: Infrared Spectra Of The Cl-_C6h5ch3, Cl-_C6h5nh2 And Cl-_C6h5oh Complexes, Corinna Emmeluth, Berwyck L. J Poad, Christopher D. Thompson, Evan J. Bieske
Interactions Between The Chloride Anion And Aromatic Molecules: Infrared Spectra Of The Cl-_C6h5ch3, Cl-_C6h5nh2 And Cl-_C6h5oh Complexes, Corinna Emmeluth, Berwyck L. J Poad, Christopher D. Thompson, Evan J. Bieske
Faculty of Science - Papers (Archive)
The Cl-−C6H5CH3·Ar, Cl-−C6H5NH2·Ar, and Cl-−C6H5OH·Ar anion complexes are investigated using infrared photodissociation spectroscopy and ab initio calculations at the MP2/aug-cc-pVDZ level. The results indicate that for Cl-−C6H5NH2 and Cl-−C6H5OH, the Cl- anion is attached to the substituent group by a single near-linear hydrogen bond. For Cl-−C6H5CH3, the Cl- is attached to an ortho-hydrogen atom …
Infrared Spectra Of The Li +_(H 2)N(N=1-3) Cation Complexes, C Emmeluth, B L. J Poad, C D. Thompson, G H. Weddle, E J. Bieske
Infrared Spectra Of The Li +_(H 2)N(N=1-3) Cation Complexes, C Emmeluth, B L. J Poad, C D. Thompson, G H. Weddle, E J. Bieske
Faculty of Science - Papers (Archive)
The Li+–(H2)n n = 1–3 complexes are investigated through infrared spectra recorded in the H–H stretch region (3980–4120 cm−1) and through ab initio calculations at the MP2∕aug-cc-pVQZ level. The rotationally resolved H–H stretch band of Li+–H2 is centered at 4053.4 cm−1 [a −108 cm−1 shift from the Q1(0) transition of H2]. The spectrum exhibits rotational substructure consistent with the complex possessing a T-shaped equilibrium geometry, with the Li+ ion attached to a slightly perturbed H2 molecule. Around 100 rovibrational transitions belonging to …
The Vibrational Spectra Of Protonated Water Clusters: A Benchmark For Self-Consistent-Charge Density-Functional Tight Binding, Haibo Yu, Qiang Cui
The Vibrational Spectra Of Protonated Water Clusters: A Benchmark For Self-Consistent-Charge Density-Functional Tight Binding, Haibo Yu, Qiang Cui
Faculty of Science - Papers (Archive)
Proton transfers are involved in many chemical processes in solution and in biological systems. Although water molecules have been known to transiently facilitate proton transfers, the possibility that water molecules may serve as the “storage site” for proton in biological systems has only been raised in recent years. To characterize the structural and possibly the dynamic nature of these protonated water clusters, it is important to use effective computational techniques to properly interpret experimental spectroscopic measurements of condensed phase systems. Bearing this goal in mind, we systematically benchmark the self-consistent-charge density-functional tight-binding �SCC-DFTB� method for the description of vibrational spectra …