Ultrafast two-dimensional infrared (2D-IR) spectroscopy has provided valuable insights into biomolecular structure and dynamics, but recent progress in laser technology and data analysis methods have demonstrated the potential for high throughput 2D-IR measurements and analytical applications. Using 2D-IR as an analytical tool requires a different approach to data collection and analysis compared to pure research applications however and, in this review, we highlight progress towards usage of 2D-IR spectroscopy in areas relevant to biomedical, pharmaceutical and analytical molecular science. We summarise the technical and methodological advances made to date and discuss the challenges that still face 2D-IR spectroscopy as it attempts to transition from the state-of-the-art laser laboratory to the standard suite of analytical tools.
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http://dx.doi.org/10.1039/c9an02035g | DOI Listing |
J Phys Chem B
January 2025
Center for Ultrafast Science and Technology, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Fermi resonance is a common phenomenon, and a hidden caveat exists in the applications of infrared probes, causing spectral complication and shorter vibrational lifetime. In this work, using the cyanotryptophan (CNTrp) side chain model compound 5-cyanoindole (CN-5CNI), we performed Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2D-IR) spectroscopy on unlabeled CN-5CNI and its isotopically labeled substituents (CN-5CNI, CN-5CNI, CN-5CNI) and demonstrated the existence of Fermi resonance in 5CNI. By constructing the Hamiltonian and simulating 2D-IR spectra, we show that the distinct Fermi resonance 2D-IR patterns in various isotope substituents are determined by the quantum mixing consequences at the = 1 state, as well as the = 2 state, where the Fermi coupling and anharmonicity play a crucial role.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science, Seoul 02841, Korea.
ConspectusWater-in-salt electrolytes (WiSEs) are promising electrolytes for next-generation lithium-ion batteries (LIBs), offering critical advantages like nonflammability and improved safety. These electrolytes have extremely high salt concentrations and exhibit unique solvation structures and transport mechanisms dominated by the formation of ion networks and aggregates. These ion networks are central to the performance of WiSEs, govern the transport properties and stability of the electrolyte, deviating from conventional dilute aqueous or organic electrolytes.
View Article and Find Full Text PDFAnal Chem
January 2025
Department of Chemistry, Indiana University, 800 East Kirkwood Avenue, Bloomington, Indiana 47405, United States.
Two-dimensional infrared (2D IR) spectroscopy is a powerful technique for measuring molecular heterogeneity and dynamics with a high spatiotemporal resolution. The methods can be applied to characterize specific residues of proteins by incorporating frequency-resolved vibrational labels. However, the time scale of dynamics that 2D IR spectroscopy can measure is limited by the vibrational label's excited-state lifetime due to the decay of 2D IR absorption bands.
View Article and Find Full Text PDFACS Omega
December 2024
Beijing National Laboratory for Molecular Sciences, Molecular Reaction Dynamics Laboratory, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
Structurally knowing the active sites of a drug is important for understanding its therapeutic functions. S086 is a novel angiotensin receptor-neprilysin inhibitor that consists of the molecular moieties of EXP3174 (the active metabolite of the angiotensin receptor blocker losartan) and sacubitril (a neprilysin inhibitor prodrug) in a 1:1 molar ratio. There are two forms of cocrystals of S086, namely, ξ-crystal and α-crystal, which were formed both via intermolecular coordination bonding to calcium ions, with the aid of internal water.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
Department of Chemistry, University of Nevada, Reno, 1664 N. Virginia Street, Reno, Nevada 89557, United States.
Hydration dynamics and solvent viscosity play critical roles in the structure and function of biomolecules. An overwhelming body of evidence suggests that protein and membrane fluctuations are closely linked to solvent fluctuations. While extensive research exists on the use of vibrational probes to detect local interactions and solvent dynamics, fewer studies have explored how the behavior of these reporters changes in response to bulk viscosity.
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