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NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary

Yilmaz, Emel ; Güntert, Peter

In: Journal of Biomolecular NMR, 2015, vol. 63, no. 1, p. 21-37

Tautomerism and self-association in the solution of new pinene-bipyridine and pinene-phenanthroline derivatives

Solea, Atena B. ; Cornu, Ivan ; Deneva, Vera ; Crochet, Aurélien ; Fromm, Katharina M. ; Antonov, Liudmil ; Allemann, Christophe ; Mamula, Olimpia

In: Molecules, 2020, vol. 25, no. 2, p. 298

Two novel pinene-type ligands have been synthesized and their tautomeric and self- associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones...

Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data

Eichenberger, Andreas ; van Gunsteren, Wilfred ; Smith, Lorna

In: Journal of Biomolecular NMR, 2013, vol. 55, no. 4, p. 339-353

Cell-free protein synthesis of perdeuterated proteins for NMR studies

Etezady-Esfarjani, Touraj ; Hiller, Sebastian ; Villalba, Cristina ; Wüthrich, Kurt

In: Journal of Biomolecular NMR, 2007, vol. 39, no. 3, p. 229-238

Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme

Soares, T. ; Daura, X. ; Oostenbrink, C. ; Smith, L. ; van Gunsteren, W.

In: Journal of Biomolecular NMR, 2004, vol. 30, no. 4, p. 407-422

Observation of πK -atoms with DIRAC-II

Allkofer, Y.

In: Hyperfine Interactions, 2009, vol. 193, no. 1-3, p. 39-45

Versatile synthesis of chiral 6-oxoverdazyl radical ligands – new building blocks for multifunctional molecule-based magnets

Solea, Atena B. ; Wohlhauser, Tobie ; Abbasi, Parisa ; Mongbanziama, Yvan ; Crochet, Aurélien ; Fromm, Katharina M. ; Novitchi, Ghenadie ; Train, Cyrille ; Pilkington, Melanie ; Mamula, Olimpia

In: Dalton Transactions, 2018, vol. 47, no. 14, p. 4785–4789

A versatile synthetic methodology to access the first family of chiral verdazyl N,N′- chelate ligands is described and exemplified by N,N′-dimethyl-, N,N′-di-isopropyl- and N,N′-diphenyl oxoverdazyls bearing two isomers of the pinene-pyridine functional group. Their physical properties were probed by X-band EPR spectroscopy, cyclic voltammetry and DFT calculations. Preliminary...

Self-assembly of Ag(I) helicates with new enantiopure 5,6-Chiragen type ligands

Mamula, Olimpia ; Bark, Thomas ; Quinodoz, Boris ; Stoeckli-Evans, Helen ; Zelewsky, Alexvon

In: Inorganica Chimica Acta, 2018, vol. 475, p. 200–206

Two new chiral bis-bidentate, C2-symmetrical ligands belonging to the Chiragen family have been synthesised and characterised. They are designed for polynuclear self-assemblies since the two (−)-5,6-pinenebipyridines units are connected by bridges whose length and rigidity avoids the coordination of the bipyridine moieties to the same metal centre. The ligand L1 with a 1,4-dimethylene...

Deuterium magnetic resonance: theory and application to lipid membranes

Seelig, Joachim

In: Quarterly Reviews of Biophysics, 1977, vol. 10, no. 3, p. 353-418

Epitope mapping of sialyl Lewisx bound to E-selectin using saturation transfer difference NMR experiments

Rinnbauer, Meike ; Ernst, Beat ; Wagner, Bea ; Magnani, John ; Benie, Andrew J. ; Peters, Thomas

In: Glycobiology, 2003, vol. 13, no. 6, p. 435-443