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Proofs for manuscript "Hyperpolarized water as universal sensitivity booster in biomolecular NMR"

Self‐assembly processes guide disordered molecules or particles into long‐range organized structures due to specific supramolecular interactions among the building entities. Herein, we report a unique evaporation‐induced self‐assembly (EISA) strategy for four different silica nanoparticle systems obtained through peptide functionalization of the particle surface. First, covalent peptide‐silica coupling was investigated in detail, starting with the grafting of a single amino acid (L‐serine) and expanded to specific small peptides (up to four amino acids) and transferred to different particle types (MCM‐48‐type MSNs, solid nanoparticles, and newly developed virus‐like nanoparticles). These materials were investigated regarding their ability to undergo EISA, which was shown to be independent of particle type and amount of peptide anchored to their surface. This EISA‐based approach provides new possibilities for the design of future advanced drug delivery systems, engineered hierarchical sorbents, and nanocatalyst assemblies., Evaporation‐induced self‐assembly of a bioconjugate is reported. The formation of ring‐like structures was independent of different silica particle types and the amount of peptide conjugated to the material. This novel approach paves the way for further production of functional materials for separation, catalysis, and medical applications.

Langerin is a mammalian C-type lectin expressed on Langerhans cells in the skin. As an innate immune cell receptor, Langerin is involved in coordinating innate and adaptive immune responses against various incoming threats. We have previously reported a series of thiazolopyrimidines as murine Langerin ligands. Prompted by the observation that its human homologue exhibits different binding specificities for these small molecules, we report here our investigations to define their exact binding site. By using structural comparison and molecular dynamics simulations, we showed that the nonconserved short loops have a high degree of conformational flexibility between the human and murine homologues. Sequence analysis and mutational studies indicated that a pair of residues are essential for the recognition of the thiazolopyrimidines. Taking solvent paramagnetic relaxation enhancement NMR studies together with a series of peptides occupying the same site, we could define the cleft between the short and long loops as the allosteric binding site for these aromatic heterocycles.

Data Set for Epasto et al - Nuclear Overhauser spectroscopy in Q1 hyperpolarized water – chemical vs. magnetic exchange Dissolution DNP Data

The file contains NMR and MD data in Bruker TopSpin 4 and Yasara format.

Data Sets for DDNP Experiments and Simlation files forInversion of Hyperpolarized 13C NMR Signals Through Cross-Correlated Cross-Relaxation in Dissolution DNP Experiments

Data set for Hilty, Kurzbach,Frydman - Hyperpolarized water as universal sensitivity booster in biomolecular NMR The data set contains NMR data for HyperW dDNP data in Bruker TopSpin 3.7 format.

The data set contains NMR data consiting of 1H-1N correlation NMR experiments. The data set furthercontains MD and VINA data creates with YASARA. Format: NMR files are in Bruker TopSpin 4 format MD, VINA files are in YASARA format. MATLAB script for data anlysis are provided.

The zip file contains NMR data and spectral simulations published byEpasto et al. -Formation and Evolution of Nanoscale Calcium Phosphate Precursors under Biomimetic Conditions.

The data set contains data relevant for the article of Kress et al. -A novel sample handling system for dissolution dynamic nuclear polarization experiments. It contains low-temperature DNP and dissolution dynamic nuclear polarization data. The NMR folder contains pseudo-2D data obtained by 1H or 13C before or after dissolution DNP.

The data set contains NMR, EPR and MD data. The NMR folder contains 1H-15N correlation NMR data of the MAX transcription factor with a paramagnetic MTSL spin label at position 5, with a chemically reduced, diamagnetic spin label, respectively. The EPR folder contains CW and DEER data of MAX for R5C and R55C, with and without bound DNA. The MD folder contains MD trajectories at 310 K with and without MTSL tag. Further details can be found in the readme.txt files in the respective folders.

The data set contains data relevant for the article ofWeber et al. - Assessing the Onset of Calcium Phosphate Nucleation by Hyperpolarized Real-Time NMR. It contains processing scripts, dissolution dynamic nuclear polarization data, and turbidimetry data. The NMR folder contains pseudo-2D data obtained by 31P detection at varying CaCl2 concentrations after dissolution DNP. &nbsp

The data set contains NMR data. The NMR folder contains 1H-13C015N correlation NMR of osteopontin and ubiquitin obtained in 1H-spin hyperpolarized solvents. Further details can be found in the readme.txt files in the respective folders.