#compchem#chemsky#compchemskydoi.org/10.1063/5.02...
Intrinsically disordered proteins (IDPs) are prevalent participants in liquid–liquid phase separation due to their inherent potential for promoting multivalent
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We describe version 2 of the SPICE data set, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original data set by adding much more sampling o...
NMR properties are an important part of the spectroscopic toolbox of ORCA 6 (@faccts-orca.bsky.socialdoi.org/10.1021/acs....#ORCAqc#ORCA6#NMR#ChemSky#CompChem
(2S,3S)-4-Fluorovaline (FVal) is an analogue of valine, where a single CH3 group is substituted by a CH2F group. In the absence of valine, E. coli valyl-tRNA synthetase uses FVal as a substitute, enabling the production of proteins uniformly labeled with FVal. Here, we describe the production and analysis of E. coli peptidyl–prolyl isomerase B where all 16 valine residues have been replaced by FVal synthesized with a 13C-labeled CH2F group. Although the melting temperature is lower by about 11 °C relative to the wild-type protein, the three-dimensional protein structure is almost completely conserved, as shown by X-ray crystallography. The CH2F groups invariably populate staggered rotamers. Most CH2F groups populate two different rotamers. The increased space requirement of fluorine versus hydrogen does not prohibit rotamers that position fluorine next to a backbone carbonyl carbon. 19F NMR spectra show a signal dispersion over 25 ppm. The most high-field shifted 19F resonances correlate with large 3JHF coupling constants, confirming the impact of the γ-gauche effect on the signal dispersion. The present work is the second experimental verification of the effect and extends its validity to fluorovaline. The abundance of valine in proteins and structural conservation with FVal renders this valine analogue attractive for probing proteins by 19F NMR spectroscopy.
A PhD grant is available for a data science interface with chemistry. Marseille, France. 🧪 More information: euraxess.ec.europa.eu/jobs/273636#MachineLearning#compchem#DataScience
A PhD position is open in the Machine Learning Group QARMA at the Computer Science Lab of Aix-Marseille University. The position is available for 3 years starting November or December 2024. Informatio...
Opportunity for molecular dynamics research scientist at Exscientia (Oxford UK) #MD#CompChem#cheminformatics#UKChemJobs#ChemJobs#chemskyapply.workable.com/exscientia/j...
About UsExscientia is an AI-driven precision medicine company committed to discovering, designing and developing the best possible drugs in the fastest and most effective manner. Exscientia developed ...