Monday • Tuesday • Wednesday • Thursday • Friday

Thursday, June 17

All times in Eastern Daylight Time (GMT-4)

Chair: Henrike Müller-Werkmeister, University of Potsdam

8:40 - 9:00 am | Wei Zhuang, Fujian Institute of Research on Structure of Matters, China

Simulation of Terahertz Optical Kerr Spectrum of a Solvated Lysozyme-Inhibitor Binding Complex

We carried out the first theoretical modeling of optical Kerr signals for an entire solvated protein-ligand complex using one consistent Drude polarizable model, with the off-diagonal Drude polarizability estimated analytically. Further analysis revealed the spectral contributions from the ligand, the aromatic protein residues as well as the confined water clusters.

9:00 - 9:30 am | Yasuhisa Mizutani, Osaka University, Japan

Nonbonded Atomic Contacts Drive Functional Motions in Proteins

Time-resolved ultraviolet resonance Raman spectroscopy revealed that nonbonded atomic contacts drive functionally important motions in proteins. Protein motions following ligand photodissociation in myoglobin and those following chromophore photoisomerization in Gloeobacter rhodopsin, a light-driven proton pump, will be discussed.

9:30 - 10:00 am | Peter Hamm, University of Zürich, Switzerland

Using Azobenzene Photocontrol to Set Proteins in Motion

A series of artificially photo-controllable proteins will be discussed, which have been designed to investigate the dynamics of allosteric signaling inside the protein, as well as ligand binding/unbinding. Transient IR spectroscopy has been employed as structure sensitive method, covering a wide range of timescales from picoseconds to milliseconds.

10:00 - 10:20 am | Yongseok Hong, Yonsei University, Republic of Korea

Real-time observation of structural dynamics controlling the fate of exciton through time-domain Raman spectroscopy

In π-conjugated organic materials, it is important to understand the structure/function relationship to optimize the device performance. Here, we performed time-resolved impulsive stimulated Raman scattering to reveal the structure/function relationship. Our results manifest that specific excited-state vibrations manipulate the fate and nature of the exciton state.

10:20 - 10:35 am | Break

10:35 - 11:05 am | Klaus Gerwert, Ruhr-University Bochum, Germany

Time-Resolved Infrared Spectroscopy Monitors Molecular Reaction Mechanisms of Proteins

Time-resolved step-scan Infrared difference-spectroscopy in combination with QM/MM simulation provides molecular reaction mechanisms of proteins with highest spatial and temporal resolution.

11:05 - 11:35 am | Stephen Meech, University of East Anglia, UK

Tuning Molecular Motors – a Femtosecond Stimulated Raman Study

Electron donating and withdrawing substituents are used to modulate the excited state dynamics of molecular motors. The substituent dependence of excited state structures is revealed by femtosecond stimulated Raman spectroscopy.

11:35 - 11:55 am | Ana Cunha, Free University of Brussels, Belgium

Dynamics of the catalytic domain of wild type COVID-19 MPro probed by computational 2D IR

In the battle against COVID-19 structural and dynamical information can be used for designing efficient inhibitors. By combining 2D infrared spectroscopy (2D-IR) and molecular dynamics simulations we obtained the 2D-IR spectra of COVID-19 main protease catalytic domain with and without inhibitors.

11:55 - 12:10 pm | Break

Chair: Christopher Elles, University of Kansas

12:10 - 12:40 pm | Susan Quinn, University College Dublin, Ireland

Photosensitized Formation of the Adenine Radical Cation by an Intercalating Chromium Polypyridyl Complex

TRIR reveals the oxidation of adenine by a ligand-centered excited state of an intercalated chromium polypyridyl complex bound to Adenine/Thymine DNA. The formation of the adenine radical cation (A•+T) is assigned with the help of DFT calculations and the behavior of the complex in mixed DNA systems is described.

12:40 - 1:10 pm | Neil Hunt, University of York, UK

Ultrafast 2D-IR spectroscopy of [NiFe] hydrogenases reveals the influence of the protein scaffold on the active site

Ultrafast 2D-IR spectroscopy has been used to reveal the unusual nature of the Fe(CO)(CN)2 unit in the active site of the [NiFe]-hydrogenases. We attribute strong inter-CN mode coupling and differences in CN stretching mode vibrational potential energy surfaces relative to solution phase models to the impact of the protein scaffold.

1:10 - 1:30 pm | Moona Kurttila, University of Jyväskylä, Finland

Site-by-site tracking of signal transduction in an azido-labeled phytochrome with step-scan FTIR spectroscopy

Vibrationally distinguishable amino acid, azidophenylalanine, reveals site-specific information of a red-light sensing bacteriophytochrome in action. With step-scan FTIR spectroscopy, collective responses are observed at three distinct positions, yet each site shows specific kinetics in the protein signal transduction.

1:30 - 1:45 pm | Break

1:45 - 2:15 pm | Martin Zanni, University of Wisconsin, USA

Using 2D IR structural data to trap the toxic amyloid oligomers associated with type 2 diabetes

We have used 2D IR spectroscopy and isotope labeling to identify a toxic oligomer and understand the mechanism by which it forms amyloid fibers. Utilizing that information, we have trapped the oligomer utilizing a strategy that promises to help uncover its largely unknown structure and properties.

2:15 - 2:35 pm | Taylor Krueger, Oregon State University, USA

Delineating the Excited-State Structural Dynamics of Xylindein and Dimethylxylindein as an Organic Electronic Material

Femtosecond stimulated Raman spectroscopy has revealed the ultrafast energy dissipation of a fungi-derived pigment, xylindein, and its methylated derivative. Xylindein undergoes excited-state proton transfer in solution while excimers form in the thin-film, whereas dimethylxylindein shows substantial triplet state formation. We propose rational design principles to improve the optoelectronic performance of these sustainable materials.

2:35 - 2:50 pm | Break

3:00 - 5:00 pm | Second Poster Session

Poster sessions will occur on the Gather platform

Poster Session 2 Program

5:00 - 7:30 pm (or later) | Game Events

This is the second organized game event, which will take place in Gather. Again, anyone is invited to join!

We thank PhaseTech Spectroscopy for supporting the game nights!