NMR relaxation parameters of methyl groups as a tool to map the interfaces of helix–helix interactions in membrane proteins
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular NMR"
DOI: 10.1007/s10858-017-0146-1
Abstract: In the case of soluble proteins, chemical shift mapping is used to identify the intermolecular interfaces when the NOE-based calculations of spatial structure of the molecular assembly are impossible or impracticable. However, the reliability of… read more here.
Keywords: parameters methyl; helix helix; relaxation parameters; nmr relaxation ... See more keywords
Ligand-induced structural transitions combined with paramagnetic ions facilitate unambiguous NMR assignments of methyl groups in large proteins.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of biomolecular NMR"
DOI: 10.1007/s10858-022-00394-0
Abstract: NMR spectroscopy allows the study of biomolecules in close-to-native conditions. Structural information can be inferred from the NMR spectra when an assignment is available. Protein assignment is usually a time-consuming task, being specially challenging in… read more here.
Keywords: methyl groups; induced structural; structural transitions; ligand induced ... See more keywords
Topological solitons in aliphatic systems with a restricted translational mobility
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110959
Abstract: Abstract The paper discusses the features of molecular motion mechanisms in crystals of triacylglycerols. Topological solitons in tristearin crystals nucleate on methyl groups and propagate along the molecule, reorienting the ester group. The motion of… read more here.
Keywords: solitons aliphatic; relaxation process; topological solitons; double bond ... See more keywords
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene.
Sign Up to like & getrecommendations! Published in 2021 at "Food chemistry"
DOI: 10.1016/j.foodchem.2021.130880
Abstract: Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent… read more here.
Keywords: vibrational properties; basis; structure; structure vibrational ... See more keywords
Supramolecular Chemistry Controlled by Packing Interactions during Structure-Direction of Nanoporous Materials: Effect of the Addition of Methyl Groups on Ephedrine Derivatives
Sign Up to like & getrecommendations! Published in 2017 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2016.10.033
Abstract: Abstract A combined experimental and computational study has been applied in order to understand the effect of the addition of subsequent methyl groups to chiral (1R,2S)-(−)-ephedrine on its structure-directing behavior during crystallization of the nanoporous… read more here.
Keywords: effect addition; chemistry; methyl groups; structure ... See more keywords
Probing Protein–Ligand Methyl−π Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.4c01128
Abstract: Fragment-based drug design is heavily dependent on the optimization of initial low-affinity binders. Herein we introduce an approach that uses selective labeling of methyl groups in leucine and isoleucine side chains to directly probe methyl−π… read more here.
Keywords: interaction geometries; chemical shift; methyl; methyl groups ... See more keywords
Deaminative Reductive Methylation of Alkylpyridinium Salts.
Sign Up to like & getrecommendations! Published in 2021 at "Organic letters"
DOI: 10.1021/acs.orglett.1c02458
Abstract: Methyl groups can imbue valuable properties in organic molecules, often leading to enhanced bioactivity. To enable efficient installation of methyl groups on simple building blocks and in late-stage functionalization, a nickel-catalyzed reductive coupling of secondary… read more here.
Keywords: alkylpyridinium; alkylpyridinium salts; reductive methylation; deaminative reductive ... See more keywords
Modulation of [CuOH/O]+ Properties in [2,2′-Bipyridine]2 Homoleptic Complexes through Substitution at the 6,6’ Position by Methyl Groups
Sign Up to like & getrecommendations! Published in 2024 at "ACS Omega"
DOI: 10.1021/acsomega.4c00598
Abstract: In this paper, data from a DFT-based computational study on the reactivity of [Cu(2,2′-S-bpy)2]+PF6– (S indicating substitution by methyl groups at the 6 and/or 6’ position and ranging from 0 to 100% through 50%) homoleptic… read more here.
Keywords: substitution; modulation cuoh; methyl; position ... See more keywords
Late-Stage C(sp3)-H Methylation of Drug Molecules.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c13396
Abstract: Methyl groups are well understood to play a critical role in pharmaceutical molecules, especially those bearing saturated heterocyclic cores. Accordingly, methods that install methyl groups onto complex molecules are highly coveted. Late-stage C-H functionalization is… read more here.
Keywords: methyl groups; drug molecules; stage sp3; late stage ... See more keywords
H-Bonding and C–H⋯π assisted mechanofluorochromism of triphenylamine-containing vinylheterocycles bearing cyano and methyl groups
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c8nj03510e
Abstract: New D–π–A-type triphenylamine-containing benzimidazoles, benzoxazoles and benzothiazoles have been synthesized. It was found that the introduction of a cyano group in vinyl and methyl in triphenylamine was favorable for producing mechanofluorochromism of the fused heterocyclic… read more here.
Keywords: triphenylamine containing; bearing cyano; triphenylamine; cyano methyl ... See more keywords
Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures
Sign Up to like & getrecommendations! Published in 2024 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d4cp01212g
Abstract: Tunneling of methyl rotors coupled to an electron spin causes magnetic field independent electron spin echo envelope modulation (ESEEM) at low temperatures. For nitroxides containing alkyl substituents, we observe this effect as a contribution at… read more here.
Keywords: methyl; rotation; tunneling eseem; low temperatures ... See more keywords