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Full-Text Articles in Physical Sciences and Mathematics
Enhanced Piezoresponse And Nonlinear Optical Properties Of Fluorinated Self-Assembled Peptide Nanotubes, Soma Khanra, Sandra V. Vassiliades, Wendel A. Alves, Kaidi Yang, Rainer Glaser, Kartik Ghosh, Payal Bhattacharya, Ping Yu, Suchismita Guha
Enhanced Piezoresponse And Nonlinear Optical Properties Of Fluorinated Self-Assembled Peptide Nanotubes, Soma Khanra, Sandra V. Vassiliades, Wendel A. Alves, Kaidi Yang, Rainer Glaser, Kartik Ghosh, Payal Bhattacharya, Ping Yu, Suchismita Guha
Chemistry Faculty Research & Creative Works
Self-assembled L,L-diphenylalanine (FF) nanostructures offer an attractive platform for photonics and nonlinear optics. The nonlinear optical (NLO) coefficients of FF nanotubes depend on the diameter of the tube [S. Khanra et al. Phys. Chem. Chem. Phys. 19(4), 3084-3093 (2017)]. To further enhance the NLO properties of FF, we search for structural modifications. Here, we report on the synthesis of fluorinated FF dipeptides by replacing one ortho-hydrogen atom in each of the phenyl groups of FF by a fluorine atom. Density-functional theoretical calculations yield insights into minimum energy conformers of fluorinated FF (Fl-FF). Fl-FF self-assembles akin to FF into micron-length tubes. …
Synthesis And Metalation Of Internally Alkylated Porphyrinoids, Alissa Nicole Latham
Synthesis And Metalation Of Internally Alkylated Porphyrinoids, Alissa Nicole Latham
Theses and Dissertations
The mechanism behind alkyl migration in palladium(II) benzocarbaporphyrins was investigated through the synthesis of a 23-methylcarbaporphyrin. It was found that palladium insertion led to methyl group migration to C21 and it is proposed that this occurs through an oxidative addition onto the palladium metal center, followed by a reductive elimination to transfer the methyl to the internal carbon. A similar rearrangement was observed when 23-methylcarbaporphyrin was reacted with [Rh(CO)2Cl]2 and resulted in the formation of a rhodium(III) complex containing a three-membered rhodacycle. The syntheses of rhodium(I) and rhodium(III) derivatives of other carbaporphyrins, including 21- and 22-methylbenzo-carbaporphyrins, were probed and four …
Protein Ions Generated By Native Electrospray Ionization: Comparison Of Gas Phase, Solution, And Crystal Structures., Maryam Bakhtiari, Lars Konermann
Protein Ions Generated By Native Electrospray Ionization: Comparison Of Gas Phase, Solution, And Crystal Structures., Maryam Bakhtiari, Lars Konermann
Chemistry Publications
Experiments and molecular dynamics (MD) simulations in the literature indicate that gaseous proteins generated by electrospray ionization (ESI) can retain native-like structures. However, the exact properties of these ions remain to be explored. Focusing on ubiquitin and lysozyme, we examined several pertinent questions. (1) We applied solvent MD runs to test whether the X-ray structures of both proteins are affected by crystal packing. Main and side-chain orientations were retained in solution, providing a justification for the hitherto unscrutinized approach of relying on crystal data for "solution" versus gas-phase comparisons. (2) Most earlier gas-phase protein MD investigations employed short (ns) simulation …
Progress Towards The Substrate-Bound Structure Of Streptococcus Pneumoniae Sortase A, Nicholas M. Horvath
Progress Towards The Substrate-Bound Structure Of Streptococcus Pneumoniae Sortase A, Nicholas M. Horvath
WWU Graduate School Collection
Sortases are cysteine transpeptidases found primarily on the cell surface of Gram-positive bacteria. Sortase-mediated ligations have become an attractive option for protein modification chemistry, enabling the synthesis of a wide range of non-natural polypeptide derivatives. Attempts at understanding how these enzymes recognize and bind substrates are integral to furthering their usefulness in protein engineering and, potentially, treatment of bacterial diseases. However, the variable substrate specificity and activity between homologs of these enzymes is not yet fully understood. Of specific interest to us is sortase A from Streptococcus pneumoniae (SrtApneu), as it demonstrates a broad substrate tolerance not …