Hydrogen Bonding Interactions and Dynamics: Complex Systems and Applications

Presentations

• Symmetry-breaking fluctuations split the porphyrin Q bands

  ORAL · Invited

  March 7, 2024, 12:30 PM – March 7, 2024, 1:06 PM

  Publication: 1. Z. Wiethorn, K. Hunter, T. Zuehlsdorff, A. Montoya-Castillo. "Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations." arXiv:2310.04333
  2. Z. Wiethorn, K. Hunter, A. Montoya-Castillo, T. Zuehlsdorff. "Symmetry breaking fluctuations split the porphyrin Q bands." In preparation.

  Presenters

  • Andres Montoya-Castillo

    University of Colorado, University of Colorado, Boulder

  Authors

  • Andres Montoya-Castillo

    University of Colorado, University of Colorado, Boulder

  • Tim J Zuehlsdorff

    Oregon State University

  • Kye E Hunter

    Oregon State University

  • Zachary R Wiethorn

    University of Colorado Boulder

  View abstract →

• Hydrogen Bonding in Host-Guest Complexes – Cryogenic Ion Vibrational Spectroscopy of Calix[4]pyrroles in Complexes With Anions

  ORAL

  March 7, 2024, 1:06 PM – March 7, 2024, 1:18 PM

  Presenters

  • J. Mathias Weber

    University of Colorado, Boulder

  Authors

  • Lane M Terry

    University of Colorado, Boulder

  • Madison M Foreman

    University of Colorado, Boulder

  • Anne P Rasmussen

    University of Colorado, Boulder

  • Anne B McCoy

    University of Washington

  • J. Mathias Weber

    University of Colorado, Boulder

  View abstract →

• Influence of 5-Fluorination, 2′-Fluorination, and 2′-Stereochemical Inversion on the Structure and Glycosidic Bond Stability of Protonated Canonical Cytidine Nucleosides

  ORAL

  March 7, 2024, 1:18 PM – March 7, 2024, 1:30 PM

  Publication: "Influence of 5-Fluorination, 2'-Fluorination, and 2'-Stereochemical Inversion on the Structure and Glycosidic Bond Stability of Protonated Canonical Cytidine Nucleosides", Z.J. Devereaux, N.N. Mikawy, H.A. Roy, L/A. Hamlow, C.C. He, Y. zhu, E.O. Soley, N.A. Cunningham, G. Berden, J. Oomens, and M.T. Rodgers, Phys. Chem. Chem. Phys. manuscript in preparation.
  
  Comparisons will be made to data published in the following works.
  
  "N3 and O2 Protonated Tautomeric Conformations of 2′-Deoxycytidine and Cytidine: Coexist in the Gas Phase", R.R. Wu, B. Yang, C.E. Frieler, G. Berden, J. Oomens, M.T. Rodgers, J. Phys. Chem. B 119, 5773–5784 (2015).
  
  "Influence of 2'-Fluoro Modification on N-Glycosidic Bond Stabilities and Gas-Phase Ion Structures of Protonated Pyrimidine Nucleosides", Z.J. Devereaux, H.A. Roy, C.C. He, Y. Zhu, N.A. Cunningham, L.A. Hamlow, G. Berden, J. Oomens, M.T. Rodgers, J. Fluorine Chem. 219, 10-22 (2019).
  
  "Gas-Phase Structures of Protonated Arabino Nucleosides", L.A. Hamlow, C.C. He, Z.J. Devereaux, H.A. Roy, N.A. Cunningham, E.O. Soley, J.K. Lee, G. Berden, J. Oomens, and M. T. Rodgers, Int. J. Mass Spectrom. 438, 124-134 (2019).

  Presenters

  • Mary T Rodgers

    Wayne State University

  Authors

  • Mary T Rodgers

    Wayne State University

  • Zachary J Devereaux

    Wayne State University

  • Neven N Mikawy

    Wayne State University

  • Harrison A Roy

    Wayne State University

  • Lucas A Hamlow

    Wayne State University

  • Chenchen He

    Wayne State University

  • Yanlong Zhu

    Wayne State University

  • Erik O Soley

    Wayne State University

  • Nathan A Cummingham

    Wayne State University

  • Giel Berden

    FELIX Laboratory, Radboud University-Nijmegen

  • Jos Oomens

    FELIX Laboratory, Radboud University-Nijmegen

  View abstract →

• Resolving the Adsorption Geometries of Single m-Terphenyl Isocyanide Ligands on Cu(100) with Vibrational Microscopy and Spectroscopy

  ORAL

  March 7, 2024, 1:30 PM – March 7, 2024, 1:42 PM

  Presenters

  • Liya Bi

    University of California, San Diego

  Authors

  • Liya Bi

    University of California, San Diego

  • Alexandria Do

    University of California, San Diego

  • Krista Balto

    University of California, San Diego

  • Tod A Pascal

    University of California, San Diego

  • Joshua Figueroa

    University of California, San Diego

  • Shaowei Li

    University of California, San Diego

  View abstract →

• Revealing couplings among chromophores in melanin through femtosecond laser spectroscopy

  ORAL · Invited

  March 7, 2024, 1:42 PM – March 7, 2024, 2:18 PM

  Publication: (1) Wang, X.; Kinziabulatova, L.; Bortoli, M.; Manickoth, A.; Barilla, M. A.; Huang, H.; Blancafort, L.; Kohler, B.; Lumb, J.-P. Indole-5,6-Quinones Display Hallmark Properties of Eumelanin. Nat. Chem. 2023, 15 (6), 787–793. https://doi.org/10.1038/s41557-023-01175-4.
  (2) Grieco, C.; Kohl, F. R.; Hanes, A. T.; Kohler, B. Probing the Heterogeneous Structure of Eumelanin Using Ultrafast Vibrational Fingerprinting. Nature Communications 2020, 11 (1), 4569. https://doi.org/10.1038/s41467-020-18393-w.
  (3) Kohl, F. R.; Grieco, C.; Kohler, B. Ultrafast Spectral Hole Burning Reveals the Distinct Chromophores in Eumelanin and Their Common Photoresponse. Chemical Science 2020, 11 (5), 1248–1259. https://doi.org/10.1039/C9SC04527A.

  Presenters

  • Bern Kohler

    Ohio State

  Authors

  • Bern Kohler

    Ohio State

  View abstract →

• Difference in intramolecular singlet fission trajectory for protonated and deuterated TIPS-pentacene dimers: plausible effect of H-bonding and vibrational phase matching

  ORAL

  March 7, 2024, 2:18 PM – March 7, 2024, 2:30 PM

  Presenters

  • Aritra Das

    University of Minnesota

  Authors

  • Aritra Das

    University of Minnesota

  • Renee R Frontiera

    University of Minnesota

  View abstract →

• Ultrafast 2D IR Studies of Internal Hydrogen Bonding Dynamics in Enzymes: The Influence of Substrate and Inhibitor Binding

  ORAL

  March 7, 2024, 2:30 PM – March 7, 2024, 2:42 PM

  Publication: This is new research and is not yet public. Two manuscripts (in preparation) on each of the two systems to be discussed are planned for submission in late 2023 or early 2024.

  Presenters

  • Sean D Moran

    Southern Illinois University Carbondale

  Authors

  • Sean D Moran

    Southern Illinois University Carbondale

  View abstract →

• Voltage-Dependent Structural Dynamics measured with 2D IR spectroscopy

  ORAL

  March 7, 2024, 2:42 PM – March 7, 2024, 2:54 PM

  Presenters

  • Martin T Zanni

    University of Wisconsin - Madison

  Authors

  • Martin T Zanni

    University of Wisconsin - Madison

  View abstract →

• Vibrational Fingerprints of Alkaline Phosphatase (ALP): An in-situ FTIR Study

  ORAL

  March 7, 2024, 2:54 PM – March 7, 2024, 3:06 PM

  Presenters

  • Haoyue Jiang

    UC Berkeley

  Authors

  • Haoyue Jiang

    UC Berkeley

  • Shannon Yan

    University of California, Berkeley

  • Liana Klivansky

    Lawrence Berkeley National Laboratory

  • Zhijie Chen

    BridgeBio

  • Carlos J Bustamante

    University of California, Berkeley

  • Alessandra Lanzara

    University of California, Berkeley

  • Luca Moreschini

    University of California, Berkeley

  View abstract →

• Untangling perturbations to lipid membrane hydration induced by polystyrene nanoplastics through multiscale simulation and experiment

  ORAL

  March 7, 2024, 3:06 PM – March 7, 2024, 3:18 PM

  Publication: (1) Kesner, L. A.; Piskulich, Z. A.; Cui, Q.; Rosenzweig, Z. Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations. J. Am. Chem. Soc. 2023, 145 (14), 7962–7973. https://doi.org/10.1021/jacs.2c13403.

  Presenters

  • Zeke A Piskulich

    Boston University

  Authors

  • Zeke A Piskulich

    Boston University

  • Laura Kesner

    Catholic University of America

  • Zeev Rosenzweig

    University of Maryland Baltimore County

  • Qiang Cui

    Boston University

  View abstract →