Influence of stereoelectronic effects on the non-opioid analgesics gaboxadol and gaboxadol hydrochloride: Spectral and DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.01.030
Abstract: Abstract The stereoelectronic properties of the molecular structure of most stable conformers of gaboxadol and gaboxadol hydrochloride have been studied using DFT/B3P86-LANL2DZ methodology. The energies of stable conformers of gaboxadol and gaboxadol hydrochloride are −494.2689… read more here.
Keywords: gaboxadol gaboxadol; dft; gaboxadol hydrochloride; stereoelectronic effects ... See more keywords
Stereoelectronic Effects in Stabilizing Protein–N-Glycan Interactions Revealed by Experiment and Machine Learning
Sign Up to like & getrecommendations! Published in 2021 at "Nature chemistry"
DOI: 10.1038/s41557-021-00646-w
Abstract: The energetics of protein–carbohydrate interactions, central to many life processes, cannot yet be manipulated predictably. This is mostly due to an incomplete quantitative understanding of the enthalpic and entropic basis of these interactions in aqueous… read more here.
Keywords: machine learning; glycan interactions; stereoelectronic effects; stabilizing protein ... See more keywords