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Dendritic Pillar[6]Arenes with Fixed Planar Chirality for Stereoselective Inclusions in Water: A Case of Facile Differentiation of Cocaine Adulterants, Levamisole and Dexamisole.
Kumar N, Karmakar P, Politeski MD, Hansen AR, Ward CE, Mortensen C, Hadad CM, Pratumyot K, Badjić JD. Kumar N, et al. Angew Chem Int Ed Engl. 2025 Oct 20;64(43):e202514676. doi: 10.1002/anie.202514676. Epub 2025 Sep 1. Angew Chem Int Ed Engl. 2025. PMID: 40888619 Free PMC article.
Cavitands pS-2(12-) and pR-2(12-) were obtained in six synthetic steps and resolved by column chromatography. The results of (1)H NMR and circular dichroism spectroscopic measurements are in line with pS/pR-2(12-) having unidirectional orientation of alkoxy substituents (i …
Cavitands pS-2(12-) and pR-2(12-) were obtained in six synthetic steps and resolved by column chromatography. The results of (1)H NMR …
Detection of intramolecular protein dynamics on nanosecond-to-microsecond timescales by nanoparticle-assisted NMR spin relaxation (NASR).
Xiang X, Hansen AL, Bruschweiler-Li L, Brüschweiler R, Xie M. Xiang X, et al. Nat Protoc. 2025 Jul 8. doi: 10.1038/s41596-025-01177-1. Online ahead of print. Nat Protoc. 2025. PMID: 40628983 Review.
Nanoparticle-assisted NMR spin relaxation (NASR) has recently been introduced to overcome this long-standing challenge. ...In this protocol, the NASR effect is realized by using commercially available silica nanoparticles, and NMR measurements are acquired by using …
Nanoparticle-assisted NMR spin relaxation (NASR) has recently been introduced to overcome this long-standing challenge. ...In this pr …
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field.
Fagerberg E, Li DW, Brüschweiler R. Fagerberg E, et al. J Chem Theory Comput. 2025 Jan 14;21(1):390-398. doi: 10.1021/acs.jctc.4c00889. Epub 2024 Dec 16. J Chem Theory Comput. 2025. PMID: 39681347 Free PMC article.
The new force field, named ff99SBnmr2Chi1, was benchmarked against NMR-derived chi(1) rotamer populations of denatured proteins, overall resulting in much better agreement and without any noticeable adverse consequences on the quality of the simulation of folded proteins. …
The new force field, named ff99SBnmr2Chi1, was benchmarked against NMR-derived chi(1) rotamer populations of denatured proteins, over …
Dendritic Molecular Baskets for Selective Binding of Toxic Methotrexate.
Kumar N, Finnegan TJ, Taneja S, Rostam DC, Hansen AL, Ward CE, Uçar S, Parquette JR, Badjić JD. Kumar N, et al. Angew Chem Int Ed Engl. 2025 Feb 24;64(9):e202420574. doi: 10.1002/anie.202420574. Epub 2024 Nov 21. Angew Chem Int Ed Engl. 2025. PMID: 39529410
This novel cavitand has a deep aromatic pocket with three (S)-glutamic acid dendrons at the rim to amplify water solubility and prevent self-association. (1)H NMR spectroscopy, calorimetry (ITC), and mass spectrometry (ESI-MS) measurements validate the formation of an incl …
This novel cavitand has a deep aromatic pocket with three (S)-glutamic acid dendrons at the rim to amplify water solubility and prevent self …
COLMAR1d: A Web Server for Automated, Quantitative One-Dimensional Nuclear Magnetic Resonance-Based Metabolomics at Arbitrary Magnetic Fields.
Li DW, Cabrera Allpas R, Choo M, Bruschweiler-Li L, Hansen AL, Brüschweiler R. Li DW, et al. Anal Chem. 2024 Oct 29;96(43):17174-17183. doi: 10.1021/acs.analchem.4c02688. Epub 2024 Oct 20. Anal Chem. 2024. PMID: 39427262 Free PMC article.
The field of metabolomics, which is quintessential in today's omics research, involves the large-scale detection, identification, and quantification of small-molecule metabolites in a wide range of biological samples. Nuclear magnetic resonance spectroscopy (NMR …
The field of metabolomics, which is quintessential in today's omics research, involves the large-scale detection, identification, and quanti …
Supramolecular Motion Enables Chondrogenic Bioactivity of a Cyclic Peptide Mimetic of Transforming Growth Factor-β1.
Yuan SC, Álvarez Z, Lee SR, Pavlović RZ, Yuan C, Singer E, Weigand SJ, Palmer LC, Stupp SI. Yuan SC, et al. J Am Chem Soc. 2024 Aug 7;146(31):21555-21567. doi: 10.1021/jacs.4c05170. Epub 2024 Jul 25. J Am Chem Soc. 2024. PMID: 39054767
Based on fluorescence depolarization and (1)H NMR spin-lattice relaxation times, we found that coassemblies containing the cyclic compound and the most dynamic isomer exhibited the highest intracellular TGF-beta1 signaling and gene expression of cartilage extracellular mat …
Based on fluorescence depolarization and (1)H NMR spin-lattice relaxation times, we found that coassemblies containing the cyclic com …
COLMARppm: A Web Server Tool for the Accurate and Rapid Prediction of (1)H and (13)C NMR Chemical Shifts of Organic Molecules and Metabolites.
Rigel N, Li DW, Brüschweiler R. Rigel N, et al. Anal Chem. 2024 Jan 16;96(2):701-709. doi: 10.1021/acs.analchem.3c03677. Epub 2023 Dec 29. Anal Chem. 2024. PMID: 38157361 Free PMC article.
Despite rapid progress in metabolomics research, a major bottleneck is the large number of metabolites whose chemical structures are unknown or whose spectra have not been deposited in metabolomics databases. Nuclear magnetic resonance (NMR) spectroscopy has …
Despite rapid progress in metabolomics research, a major bottleneck is the large number of metabolites whose chemical structures are unknown …
NMR (1)H, (13)C, (15)N backbone resonance assignments of wild-type human K-Ras and its oncogenic mutants G12D and G12C bound to GTP.
Yuan C, Hansen AL, Bruschweiler-Li L, Brüschweiler R. Yuan C, et al. Biomol NMR Assign. 2024 Jun;18(1):7-13. doi: 10.1007/s12104-023-10162-2. Epub 2023 Nov 10. Biomol NMR Assign. 2024. PMID: 37948018
In this work we report the almost complete sequence-specific resonance assignments of wild-type and the oncogenic G12C and G12D mutants in the GTP-complexed active forms, including the functionally important Switch I and Switch II regions. ...
In this work we report the almost complete sequence-specific resonance assignments of wild-type and the oncogenic G12C and G12D mutan …
DEEP Picker1D and Voigt Fitter1D: a versatile tool set for the automated quantitative spectral deconvolution of complex 1D-NMR spectra.
Li DW, Bruschweiler-Li L, Hansen AL, Brüschweiler R. Li DW, et al. Magn Reson (Gott). 2023 Feb 8;4(1):19-26. doi: 10.5194/mr-4-19-2023. eCollection 2023. Magn Reson (Gott). 2023. PMID: 37904796 Free PMC article.
The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvol …
The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflow …
Dynamic and Assembly Characteristics of Deep-Cavity Basket Acting as a Host for Inclusion Complexation of Mitoxantrone in Biotic and Abiotic Systems.
Pavlović RZ, Finnegan TJ, Metlushko A, Hansen AL, Waudby CA, Wang X, Hoefer N, McComb DW, Pavić A, Plackić N, Novaković J, Bradić J, Jeremić N, Jakovljević V, Šmit B, Matić S, Alvarez-Saavedra MA, Čapo I, Moore CE, Stupp SI, Badjić JD. Pavlović RZ, et al. Chemistry. 2023 Dec 6;29(68):e202303374. doi: 10.1002/chem.202303374. Epub 2023 Nov 16. Chemistry. 2023. PMID: 37851342
This novel cavitand has a deep nonpolar pocket consisting of three naphthalimide sides fused to a bicyclic platform at the bottom while carrying polar glycines at the top. The results of (1) H Nuclear Magnetic Resonance (NMR), (1) H NMR Chemical Exchan …
This novel cavitand has a deep nonpolar pocket consisting of three naphthalimide sides fused to a bicyclic platform at the bottom while carr …
72 results