B-cell epitopes: Discontinuity and conformational analysis.
Sign Up to like & getrecommendations! Published in 2019 at "Molecular immunology"
DOI: 10.1016/j.molimm.2019.09.014
Abstract: Peptide vaccines have many potential advantages over conventional ones including low cost, lack of need for cold-chain storage, safety and specificity. However, it is well known that approximately 90% of B-cell epitopes (BCEs) are discontinuous… read more here.
Keywords: discontinuity conformational; cell epitopes; epitopes discontinuity; conformational analysis ... See more keywords
Melatonin pharmacophoric motifs in the anancomeric spiranic oxindole-cycloalkane scaffold: Theoretical and 1H NMR conformational analysis
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127267
Abstract: Abstract N-[2′-oxospiro(cycloalkane-1,3′-indoline)methyl]acetamides (1a/b-4a/b), analogues conformationally restricted of neurohormone melatonin (MLT), were constructed through pharmacophoric ethylacetamido side chain incorporation into a chiral spiro-ring structure. A facile synthetic route was established to afford the epimeric spirocycloalkane pairs… read more here.
Keywords: analysis; conformational analysis; cycloalkane scaffold; spiranic oxindole ... See more keywords
Assignment of NMR data and Conformational analysis of larotrectinib and its precursors
Sign Up to like & getrecommendations! Published in 2021 at "Tetrahedron"
DOI: 10.1016/j.tet.2021.132064
Abstract: Abstract NMR experiments were used to identify the two main conformations of Larotrectinib and its synthetic precursor, the nitro compound 4. Conformational analysis by dynamic NMR was performed in different temperature and solvents, combining 2D… read more here.
Keywords: assignment nmr; data conformational; nmr data; analysis larotrectinib ... See more keywords
Synthesis and conformational analysis of N-aryl-N-(6-azulenyl)acetamides
Sign Up to like & getrecommendations! Published in 2019 at "Tetrahedron Letters"
DOI: 10.1016/j.tetlet.2019.06.029
Abstract: Abstract The cis-trans conformational equilibrium of amides is of interest because it can be used to control functional activity. Here, we designed and synthesized a series of N-(3-thienyl)amides in order to study the factors affecting… read more here.
Keywords: aryl azulenyl; aryl; analysis aryl; conformational analysis ... See more keywords
Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00200
Abstract: Elucidation and improvement of the blood coagulant properties of heparin are the focus of intense research. In this study, we performed conformational analysis using nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations on… read more here.
Keywords: nuclear magnetic; conformational analysis; analogue; spectroscopy ... See more keywords
Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-09055-x
Abstract: The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a… read more here.
Keywords: analysis phosphodiester; conformational analysis; based conformational; nmr based ... See more keywords
Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects†
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Science"
DOI: 10.1039/d0sc06074g
Abstract: UV chromophores are frequently used as probes of the molecular structure. In particular, they are sensitive to the electric field generated by the molecular environment, resulting in the observation of Stark effects on UV spectra.… read more here.
Keywords: analysis; conformational analysis; stark effects; spectroscopy ... See more keywords
New insights into the reactivity of aminomethylene derivatives of resorc[4]arene: amine group transfer, conformational analysis, reaction mechanism
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra04610e
Abstract: Using the example of aminomethylene derivatives of resorc[4]arene and their Michael reaction with 4-hydroxycoumarin, the possibility of transferring an amine molecule from substrate to product is demonstrated. The conformation of the aminocoumarin derivatives of resorc[4]arene… read more here.
Keywords: reaction; reaction mechanism; conformational analysis; resorc arene ... See more keywords
Synthesis and Conformational Analysis of 10-Mesitylanthracene-1,8-diyl Oligomers
Sign Up to like & getrecommendations! Published in 2018 at "Synlett"
DOI: 10.1055/s-0037-1609869
Abstract: Oligomers consisting of 10-mesitylanthracene-1,8-diyl units were synthesized by Ni-mediated coupling of the corresponding dibromide as new oligoarene compounds. The structures and properties of these oligomers were investigated by NMR and electronic spectroscopy. Conformational analyses with… read more here.
Keywords: diyl oligomers; conformational analysis; mesitylanthracene; analysis mesitylanthracene ... See more keywords
Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemistry"
DOI: 10.1155/2019/2365915
Abstract: A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of… read more here.
Keywords: alkenes monomers; hydrogen; conformational analysis; monomers dimers ... See more keywords
Computational and NMR Conformational Analysis of Galactofuranoside Cycles Presented in Bacterial and Fungal Polysaccharide Antigens
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2021.719396
Abstract: Unlike pyranoside cycles which are generally characterized by strictly defined conformational preferences, furanosides are flexible and may adopt a wide range of available conformations. During our previous studies, conformational changes of galactofuranoside cycles upon total… read more here.
Keywords: galactofuranoside; computational nmr; conformational analysis; analysis galactofuranoside ... See more keywords