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Ultrafast dynamics of vibrational energy transfer in water

Water is the most abundant yet least understood liquid in nature.  A recent collaborative study published in Nature sheds light on the ultrafast process of vibrational energy transfer in water molecules.  “Hydrogen bonding, the molecular building block that gives water its special properties, is still not fully understood,” said Davide Donadio, professor of chemistry at UC Davis and a corresponding author on the paper.

Machine learning-assisted discovery of chevrel phase tellurides

In a recent JACS article, the Velázquez lab, in collaboration with the Musgrave lab from the Department of Chemical and Biological Engineering at University of Colorado Boulder, showcased an interpretable machine-learned descriptor (Hd) capable of estimating decomposition enthalpy (ΔHd) to identify synthetically accessible molybdenum chalcogenides within the Chevrel Phase (CP) family from a set of 205,548 different CP compositions.

Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B

The collaboration of the Britt and Rauchfuss (UIUC) labs with the Nicolet group at Grenoble has revealed the structure of the Fe(II)(CO)2(CN)cysteine organometallic product of the HydG Fe-Fe hydrogenase “maturase” enzyme as bound and activated towards dimerization by HydE, the second radical SAM maturase enzyme in the hydrogenase H-cluster biosynthetic pathway.

Further information available at: https://pubs.acs.org/doi/pdf/10.1021/jacs.1c03367

 

Rapid quantification of hydrogen bond acceptor ability published as article with cover in J. Org. Chem.

In a recent featured article in JOC, the Franz Lab has reported the hydrogen bond accepting (HBA) abilities of over 100 molecules quantified using rapid and simple 19F and 31P NMR methods. The article was also selected for cover art, which illustrates two female scientists working collaboratively to develop the method, reflective of the authors -- a diverse group of women, several who are BIPOC and/or first-generation college students.

A Novel Biosensor for Determining Hallucinogenic Potential

In a recent Cell publication, the Olson and Tian Labs describe psychLight—the first biosensor capable of measuring hallucinogenic potential.  They then used the sensor to identify AAZ—a non-hallucinogenic analog of psychedelics that produces sustained antidepressant-like effects after a single administration.

Hidden protein structures key to understanding neurodegenerative disease

The latest publication from the Murray Laboratory describes new structural characteristics of the transcription factor protein TDP-43 and provides insight into the pathology of Amyotrophic Lateral Sclerosis and Frontal Temporal Dementia. The work has been honored by the American Chemical Society as an Editor’s Choice Article because it embodies the society’s goal of improving the human experience using the power of chemistry.

A Non-Hallucinogenic Psychedelic Analog for Treating Mental Illness

In a recent Nature publication, the Olson Lab used function-oriented synthesis to engineer tabernanthalog (TBG)—a non-hallucinogenic, non-cardiotoxic analog of the psychedelic ibogaine.  In addition to having an improved safety profile, TBG promoted neuroplasticity and demonstrated both antidepressant and antiaddictive properties.  This work highlights the power of synthetic organic chemistry for solving problems in neuroscience and medicine.

Detection of OG:A Lesion Mispairs by MutY Relies on a Single His Residue and the 2‑Amino Group of 8‑Oxoguanine

The chemical basis for detecting rare DNA lesions by base excision repair enzymes has captivated the imagination of the DNA repair field since it represents a statistically improbable feat. A collaboration between Sheila David’s lab and Andrea Lee’s lab at the University of Vermont provided key insights into the lesion recognition process by one such DNA repair enzyme. MutY, and it’s human homolog MUTYH, are adenine glycosylases proficient in locating rare and mutagenic OG:A mispairs and distinguishing them from structurally similar undamaged DNA.

Fast Proton Transfer and Hydrogen Evolution Mediated by [Co₁₃C₂(CO)₂₄]⁴⁻

In a recent publication (Berben and coworkers, Journal of American Chemical Society, 2020) the Berben Lab brings to light an approach for enhancing rates of hydrogen evolution using a metal-metal bonded molecular catalyst. Experiments demonstrate that [Co₁₃C₂(CO)₂₄]⁴⁻, containing multiple metal-metal bonds boosts the rate of hydrogen evolution compared to single-site metal complexes.

Catalyzing Enantioselective Si–H Insertions for Silicon-centered Chirality

In a recent publication (Jagannathan and coworkers) in the Journal of the American Chemical Society, the Franz lab has joined forces with the Shaw lab to develop a new catalytic Si-H insertion reaction using diarylcarbenes that allows selective synthesis of chiral-at-silicon compounds with high yield and enantioselectivity. The incorporation of silicon-centered chirality into more complex structures such as drug candidates, polymers, and ligands is limited because there is a shortage of synthetic methods to access these chiral molecules.

Driving Torsion Scans with Wavefront Propagation

The quantum mechanical potential energy of a molecule along torsion (dihedral angle) degrees of freedom is a crucial factor in the conformational flexibility of molecules, and plays a major role in the development of force fields for molecular simulation.  In a recent publication in the Journal of Chemical Physics, the Wang research group describes an improved workflow for computing these potential energy surfaces using a recursive wavefront propagation algorithm.  The new algorithm improves on existing approaches because it is less likely to get stuck in high-energy local minima a