Search Results - "Caulkins, Bethany G."

NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity by Caulkins, Bethany G, Young, Robert P, Kudla, Ryan A, Yang, Chen, Bittbauer, Thomas J, Bastin, Baback, Hilario, Eduardo, Fan, Li, Marsella, Michael J, Dunn, Michael F, Mueller, Leonard J

“…Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5′-phosphate (PLP)-dependent enzymes…”
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Protonation States of the Tryptophan Synthase Internal Aldimine Active Site from Solid-State NMR Spectroscopy: Direct Observation of the Protonated Schiff Base Linkage to Pyridoxal-5′-Phosphate by Caulkins, Bethany G, Bastin, Baback, Yang, Chen, Neubauer, Thomas J, Young, Robert P, Hilario, Eduardo, Huang, Yu-ming M, Chang, Chia-en A, Fan, Li, Dunn, Michael F, Marsella, Michael J, Mueller, Leonard J

“…The acid–base chemistry that drives catalysis in pyridoxal-5′-phosphate (PLP)-dependent enzymes has been the subject of intense interest and investigation…”
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Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase by Huang, Yu‐ming M., You, Wanli, Caulkins, Bethany G., Dunn, Michael F., Mueller, Leonard J., Chang, Chia‐en A.

“…The importance of protonation states and proton transfer in pyridoxal 5’‐phosphate (PLP)‐chemistry can hardly be overstated. Although experimental approaches…”
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Dynamics of the Proline-Rich C‑Terminus of Huntingtin Exon‑1 Fibrils by Caulkins, Bethany G, Cervantes, Silvia A, Isas, J. Mario, Siemer, Ansgar B

“…Intrinsically disordered protein domains not only are found in soluble proteins but also can be part of large protein complexes or protein aggregates. For…”
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Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate by Holmes, Jacob B, Liu, Viktoriia, Caulkins, Bethany G, Hilario, Eduardo, Ghosh, Rittik K, Drago, Victoria N, Young, Robert P, Romero, Jennifer A, Gill, Adam D, Bogie, Paul M, Paulino, Joana, Wang, Xiaoling, Riviere, Gwladys, Bosken, Yuliana K, Struppe, Jochem, Hassan, Alia, Guidoulianov, Jevgeni, Perrone, Barbara, Mentink-Vigier, Frederic, Chang, Chia-En A, Long, Joanna R, Hooley, Richard J, Mueser, Timothy C, Dunn, Michael F, Mueller, Leonard J

“…NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds…”
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Lipid bilayer environments control exchange kinetics of deep cavitand hosts and enhance disfavored guest conformations by Perez, Lizeth, Caulkins, Bethany G, Mettry, Magi, Mueller, Leonard J, Hooley, Richard J

“…The effects on the molecular recognition properties of water-soluble deep cavitand hosts upon embedding them in phosphocholine lipid bilayer environments have…”
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Solution-State (17)O Quadrupole Central-Transition NMR Spectroscopy in the Active Site of Tryptophan Synthase by Young, Robert P, Caulkins, Bethany G, Borchardt, Dan, Bulloch, Daryl N, Larive, Cynthia K, Dunn, Michael F, Mueller, Leonard J

“…Oxygen is an essential participant in the acid-base chemistry that takes place within many enzyme active sites, yet has remained virtually silent as a probe in…”
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Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems by Hartman, Joshua D., Neubauer, Thomas J., Caulkins, Bethany G., Mueller, Leonard J., Beran, Gregory J. O.

“…Ab initio chemical shielding calculations greatly facilitate the interpretation of nuclear magnetic resonance (NMR) chemical shifts in biological systems, but…”
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Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase α-subunit from solution-state NMR by Sakhrani, Varun V., Hilario, Eduardo, Caulkins, Bethany G., Hatcher-Skeers, Mary E., Fan, Li, Dunn, Michael F., Mueller, Leonard J.

“…Backbone assignments for the isolated α-subunit of Salmonella typhimurium tryptophan synthase (TS) are reported based on triple resonance solution-state NMR…”
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Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water by Hilario, Eduardo, Caulkins, Bethany G., Huang, Yu-Ming M., You, Wanli, Chang, Chia-En A., Mueller, Leonard J., Dunn, Michael F., Fan, Li

“…Four new X-ray structures of tryptophan synthase (TS) crystallized with varying numbers of the amphipathic N-(4′-trifluoromethoxybenzoyl)-2-aminoethyl…”
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Catalytic roles of βLys87 in tryptophan synthase: (15)N solid state NMR studies by Caulkins, Bethany G, Yang, Chen, Hilario, Eduardo, Fan, Li, Dunn, Michael F, Mueller, Leonard J

“…The proposed mechanism for tryptophan synthase shows βLys87 playing multiple catalytic roles: it bonds to the PLP cofactor, activates C4' for nucleophilic…”
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Direct dynamic nuclear polarization of 15N and 13C spins at 14.1 T using a trityl radical and magic angle spinning by Wang, Xiaoling, Caulkins, Bethany G., Riviere, Gwladys, Mueller, Leonard J., Mentink-Vigier, Frederic, Long, Joanna R.

“…We investigate solid-state dynamic nuclear polarization of 13C and 15N nuclei using monoradical trityl OX063 as a polarizing agent in a magnetic field of 14.1…”
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Solution-State 17O Quadrupole Central-Transition NMR Spectroscopy in the Active Site of Tryptophan Synthase by Young, Robert P., Caulkins, Bethany G., Borchardt, Dan, Bulloch, Daryl N., Larive, Cynthia K., Dunn, Michael F., Mueller, Leonard J.

“…Oxygen is an essential participant in the acid–base chemistry that takes place within many enzyme active sites, yet has remained virtually silent as a probe in…”
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Lipid bilayer environments control exchange kinetics of deep cavitand hosts and enhance disfavored guest conformationsElectronic supplementary information (ESI) available: Spectral data not included in the text, detailed description of the exchange fitting process. See DOI: 10.1039/c7sc05155g by Perez, Lizeth, Caulkins, Bethany G, Mettry, Magi, Mueller, Leonard J, Hooley, Richard J

“…The effects on the molecular recognition properties of water-soluble deep cavitand hosts upon embedding them in phosphocholine lipid bilayer environments have…”
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Lipid bilayer environments control exchange kinetics of deep cavitand hosts and enhance disfavored guest conformations† †Electronic supplementary information (ESI) available: Spectral data not included in the text, detailed description of the exchange fitting process. See DOI: 10.1039/c7sc05155g by Perez, Lizeth, Caulkins, Bethany G., Mettry, Magi, Mueller, Leonard J., Hooley, Richard J.

“…External lipid membranes affect guest recognition properties of water-soluble hosts, enhancing molecular conformations and equilibria not observed in free…”
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Solution‐State 17 O Quadrupole Central‐Transition NMR Spectroscopy in the Active Site of Tryptophan Synthase by Young, Robert P., Caulkins, Bethany G., Borchardt, Dan, Bulloch, Daryl N., Larive, Cynthia K., Dunn, Michael F., Mueller, Leonard J.

“…Oxygen is an essential participant in the acid–base chemistry that takes place within many enzyme active sites, yet has remained virtually silent as a probe in…”
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Solution-State 17OQuadrupole Central-Transition NMR Spectroscopy in the Active Site of Tryptophan Synthase by Young, Robert P, Caulkins, Bethany G, Borchardt, Dan, Bulloch, Daryl N, Larive, Cynthia K, Dunn, Michael F, Mueller, Leonard J

“…Oxygen is an essential participant in the acid-base chemistry that takes place within many enzyme active sites, yet has remained virtually silent as a probe in…”
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Catalytic roles of βLys87 in tryptophan synthase: 15N solid state NMR studies by Caulkins, Bethany G., Yang, Chen, Hilario, Eduardo, Fan, Li, Dunn, Michael F., Mueller, Leonard J.

“…The proposed mechanism for tryptophan synthase shows βLys87 playing multiple catalytic roles: it bonds to the PLP cofactor, activates C4′ for nucleophilic…”
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Direct dynamic nuclear polarization of 15 N and 13 C spins at 14.1 T using a trityl radical and magic angle spinning by Wang, Xiaoling, Caulkins, Bethany G, Riviere, Gwladys, Mueller, Leonard J, Mentink-Vigier, Frederic, Long, Joanna R

“…We investigate solid-state dynamic nuclear polarization of C and N nuclei using monoradical trityl OX063 as a polarizing agent in a magnetic field of 14.1 T…”
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Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase by Huang, Yu-ming M., You, Wanli, Caulkins, Bethany G., Dunn, Michael F., Mueller, Leonard J., Chang, Chia-en A.

“…The importance of protonation states and proton transfer in pyridoxal 5′-phosphate (PLP)-chemistry can hardly be overstated. Although experimental approaches…”
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