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Publications
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Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds
Journal of the American Chemical Society 144 (16): 7111–7116 (2022)
Many efforts have been recently devoted to the design and investigation of multicomponent pharmaceutical solids, such as salts and cocrystals. The experimental distinction between these solid forms is often challenging. Here, we show that the transformation of a salt into a cocrystal with a short hydrogen bond does not occur as a sharp phase transition but rather a smooth shift of the positional probability of the hydrogen atoms. A combination of solid-state NMR spectroscopy, X-ray diffraction, and diffuse reflectance measurements with density functional theory calculations that include nuclear quantum effects (NQEs) provides evidence of temperature-induced hydrogen atom shift in cocrystals with short hydrogen bonds. We demonstrate that for the predictions of the salt/cocrystal solid forms with short H-bonds, the computations have to include NQEs (particularly hydrogen nuclei delocalization) and temperature effects.
TRPM5 Channel Binds Calcium-Binding Proteins Calmodulin and S100A1
Biochemistry 61 (6): 413–423 (2022)
A Helquat-like Compound as a Potent Inhibitor of Flaviviral and Coronaviral Polymerases
Molecules 27 (6): 1894 (2022)
Glucosylated 5-Hydroxymethylpyrimidines as Epigenetic DNA Bases Regulating Transcription and Restriction Cleavage
Chemistry - A European Journal 2022: Early View