Toni Karlsson’s Post

I'm thrilled to share my co-first-author paper with Advait Hasabnis in the Journal of the American Chemical Society where we introduce the notion of amplifying chemical shift sensitivity of fluorine #NMR protein tags by linking the #19F reporter to a dynamic tautomeric species! We were puzzled as to why the current paradigm in NMR tag design still relies solely on the intrinsic sensitivity of the nucleus while fluorescent probes for optical spectroscopy have undergone extensive rational design to modulate their photophysical properties and limit undesired energy transfer mechanisms. We envisaged it might be possible to amplify the chemical shift response to changes in protein conformation by embedding the 19F reporter within 2-pyridone, a tautomeric molecule which *itself* changes between lactam to lactim states in response to the polarity of its environment. We identified fluorinated pyridone tautomers that exhibited up to three-fold improvements in chemical shift sensitivity relative to our previous best-in-class protein NMR tag. In protein NMR applications, we found that labeling the alpha subunit of the stimulatory G protein as well as human serum albumin enabled us to delineate more functional states in the proteins' conformational ensembles that were unresolved by BTFMA! At its core, our paper is a manifesto on the concept of a molecular "amplifier" in the design of NMR tags. We believe that there are alternative tautomer-based chemical shift amplifiers that could be used for 19F NMR. The ideal tautomer must 1) have well-defined chemical shift signatures for each tautomeric state, and 2) should undergo fast tautomerism. In addition to prototropic tautomers such as 2-pyridone, valence tautomerization is another opportunity that could be explored. For example, benzene oxide and oxepin undergo rapid valence tautomerism where the benzene oxide component is favored in polar solvents. This was a long road filled with major challenges and hypothesis changes, and I'm so grateful for my talented colleagues in the Scott Prosser lab in organic chemistry, molecular biology, NMR spectroscopy, and computational chemistry as well as support from my co-supervisor Patrick Gunning and our collaborators Oleksandr Voznyy and Ernani Basso. This work would bever have been possible without their effort! https://lnkd.in/gbTCsTZz

Applications of #NMR #spectroscopy include determining the composition of organic compounds, elucidating the structures of complex molecules, studying protein-ligand interactions, and characterizing biomolecular dynamics. https://lnkd.in/gdDfj6qh

Please find the new research paper of Mahtab A. et al. on the dissolution of phlogopite and the interaction of ethylenediamine with the surface of this mineral at different pH levels.

Extracting #ions from water is crucial for several applications ranging all the way from #mining and #nuclear fuel cycling to #wastewater treatment and #environmentalremediation. Because much focus in the area has been typically set on developing selective #extractants for cations, the removal of anions from water tends to rely on their intrinsic properties (e.g., size and charge density). This limits the options for anyone interested in removing small and highly hydrated anions from aqueous systems. An important advancement in this regard is the recent development of novel rigid tweezer receptors with shapes complementary to target anions as described in the article by #SCGSR awardee Hazel Fargher in collaboration with Profs. Michael Haley and Darren Johnson of the University of Oregon, and Drs. Laetitia Delmau, Vyacheslav Bryantsev, and Bruce Moyer of Oak Ridge National Laboratory. Read more about these novel extractants at https://lnkd.in/embSHAYM And remember: applications for the 2024 SCGSR awards are open! Submission deadline: May 1, 2024. If you are a #PhDstudent: apply now and contribute to pushing the boundaries of science. If you know a PhD student who may be interested in conducting part of their thesis research at a #DOE National Lab, please tell them to check out the SCGSR program at: https://lnkd.in/eKDGfTA

The combined effort of our #TeamSolenis experts in Antwerp, Mönchengladbach and Wilmington, together with the NMR department of the University of Delaware, has led to the publication of an article in the esteemed journal of American Chemical Society Analytical Chemistry: https://lnkd.in/ge7Fj33R 📜 🔬 Our article addresses the need for more robust and/or complementing analytical techniques on PFAS (perfluoroalkyl substances) in consumer and food packaging materials. 📦 Current methods can over- or underestimate the levels of PFAS detected and therefore can exclude possible alternatives on the market, or worse: allow PFAS containing packaging on the market without being fully detected. 😱 🙅♂️ By using Fluorine-19 Solid-State Nuclear Magnetic Resonance Spectroscopy, we can differentiate signals of distinctive fluorinated sources without the need of sample clean up and therefore provide direct evidence of the presence or absence of PFAS. 🔎🕵♂️ Thanks to Solenis for giving me the opportunity of exploring the science behind this business case further and to write this article about it. A big thanks to my co-authors Ernie Laletas, Caitlin Quinn, Subbu V Raguraman, Patric Bierganns and Brian Carr for their contributions in every way possible. 🙏 🙏 🙏 #paper #packaging #foodpackaging #burgerwrap #barriercoating #consumerpackaging #PFAS #Solenis #UDel #TOF #NMR #ACS #analyticalchemistry

Bruker will be at NMR Valtice 2024, the 37th Central European NMR Meeting held in Valtice, Czech Republic, on May 19 – 22. Learn more: https://lnkd.in/dHc8M4Xi NMR Valtice is the annual meeting of the #NMR community where outstanding research and development on new NMR methods, techniques and tools for research and application in science and technology are discussed. #Spectroscopy #NMRchat #MagneticResonance

Fundamental Principles and Applications of Atomic Absorption/Emission Spectroscopy: A Comprehensive Exploration #AtomicSpectroscopy #AnalyticalChemistry #Spectroscopic #Atomic #AAS #ICP #Labtech #spectroscopy #Chemistry #ScienceEducation #education #Chemists #Learning #Knowledge #elementalanalysis #knowledgesharing

Out latest paper published on RSC Journal of Materials Chemistry B, also selected as journal cover! Read here

A novel reactivity toward C–F bond functionalization has been developed, which could be designated as fluorine atom transfer (FAT). A photoexcited state of an N-heterocyclic carbene-ligated boryl radical exhibits a transcendent reactivity, capable of activating chemically inert carbon–fluorine bonds through homolysis. Combined experimental and computational studies suggest that the ligated boryl radical species directly abstracts a fluorine atom from the organofluoride substrates to provide valuable carbon-centered radicals.

Stronger Hydrogen Bonds Found in Microhydrated Nitrous Acid Clusters Our latest research explores the strength of hydrogen bonds in microhydrated clusters of Nitroxyl acid (HNO) and nitrous acid (HONO). The study reveals that HONO forms stronger hydrogen bonds with water molecules compared to HNO. This can be attributed to the higher acidity of the proton in HONO. The findings also suggest that cooperative interactions play a significant role in HONO-water clusters, leading to more stable configurations. This research has implications for understanding atmospheric chemistry and the behavior of these molecules in biological environments. #hydrogenbonding #Nitroxyl #nitrousacid #nitricacid #computationalchemistry #njc #newjouranalofchemistry #RSC #RSCphys