A5044595909- Advanced NMR Techniques and Applications
- Enzyme Structure and Function
- Solid-state spectroscopy and crystallography
- Amino Acid Enzymes and Metabolism
- Biochemical and Molecular Research
- X-ray Diffraction in Crystallography
- Metabolism and Genetic Disorders
- Crystallography and Radiation Phenomena
- Fluorine in Organic Chemistry
- Diet, Metabolism, and Disease
- RNA modifications and cancer
- Chemical Synthesis and Analysis
- Ubiquitin and proteasome pathways
- Lipid Membrane Structure and Behavior
- Organometallic Complex Synthesis and Catalysis
- Glycogen Storage Diseases and Myoclonus
- Ferrocene Chemistry and Applications
- Protein Structure and Dynamics
- Neonatal Health and Biochemistry
- Amyotrophic Lateral Sclerosis Research
- Metal complexes synthesis and properties
- Atomic and Subatomic Physics Research
- Electron Spin Resonance Studies
- Protein Kinase Regulation and GTPase Signaling
University of Sheffield
2012-2024
C4X Discovery (United Kingdom)
2020-2024
École Normale Supérieure de Lyon
2016-2020
Université Claude Bernard Lyon 1
2016-2020
Centre National de la Recherche Scientifique
2016-2020
University of Oxford
2015-2016
Experimental observations of fluoromagnesate and fluoroaluminate complexes β-phosphoglucomutase (β-PGM) have demonstrated the importance charge balance in transition-state stabilization for phosphoryl transfer enzymes. Here, direct ground-state analog β-PGM involving trifluoroberyllate establish that when geometry distribution closely match those substrate, conformers solution crystal predominantly places reacting centers van der Waals proximity. Importantly, two variants are found, both...
The Δδ regression approach of Blade et al. [ J. Phys. Chem. A 2020, 124(43), 8959–8977] for accurately discriminating between solid forms using a combination experimental solution- and solid-state NMR data with density functional theory (DFT) calculation is here extended to molecules multiple conformational degrees freedom, furosemide polymorphs as an exemplar. As before, the differences in measured 1H 13C chemical shifts solution-state magic-angle spinning (MAS) (Δδexperimental) are...
Abstract Despite their roles in controlling many cellular processes, weak and transient interactions between large structured macromolecules disordered protein segments cannot currently be characterized at atomic resolution by X‐ray crystallography or solution NMR. Solid‐state NMR does not suffer from the molecular size limitations affecting NMR, it can applied to molecules different aggregation states, including non‐crystalline precipitates sediments. A solid‐state approach based on high...
A Dynamic Nuclear Polarisation (DNP) enhanced solid-state Magic Angle Spinning (MAS) NMR spectrometer which uses a 187 GHz (corresponding to (1)H frequency of 284 MHz) Extended Interaction Klystron (EIK) amplifier as the microwave source is briefly described. Its performance demonstrated for biomolecule (bacteriorhodopsin), pharmaceutical, and surface functionalised silica. The EIK very compact easily incorporated into an existing spectrometer. bandwidth sufficient that it obviates need...
Well-balanced: 19F NMR spectroscopy defined a trifluoromagnesate complex for protein kinase A (multicolored) with adenosine diphosphate (black), the MgF3− ion (green), and SP20 peptide substrate (purple dots). sphere (cyan) centered on embraces all catalytic components much of substrate. The content is uncharged conforming to charge balance hypothesis.
Copper/zinc superoxide dismutase (SOD) is a homodimeric metalloenzyme that has been extensively studied as benchmark for structure–function relationships in proteins, particular because of its implication the familial form neurodegenerative disease amyotrophic lateral sclerosis. Here, we investigate microcrystalline preparations two differently metalated forms SOD, namely, fully mature functional Cu,Zn state and E,Zn-SOD which Cu site empty. By using solid-state NMR with fast magic-angle...
Abstract Despite their roles in controlling many cellular processes, weak and transient interactions between large structured macromolecules disordered protein segments cannot currently be characterized at atomic resolution by X‐ray crystallography or solution NMR. Solid‐state NMR does not suffer from the molecular size limitations affecting NMR, it can applied to molecules different aggregation states, including non‐crystalline precipitates sediments. A solid‐state approach based on high...
A new approach for quantitively assessing putative crystal structures with applications in structure prediction (CSP) is introduced that based upon experimental solution- and magic-angle spinning (MAS) solid-state NMR data density functional theory (DFT) calculation. For the specific case of tolfenamic acid (TFA), we consider solution-state a range solvents, MAS polymorphs I II, DFT calculations four polymorphs. The change chemical shift observed passing from solution state to solid...
Enzymes facilitating the transfer of phosphate groups constitute most extensive protein families across all kingdoms life. They make up approximately 10% proteins found in human genome. Understanding mechanisms by which enzymes catalyze these reactions is essential characterizing processes they regulate. Metal fluorides can be used as multifunctional tools to study enzymes. These ionic species bear same charge and transferring phosphoryl group and, addition, allow enzyme trapped...
Gut ausgeglichen: Mit 19F-NMR-Spektroskopie wurde ein Trifluoromagnesium(II)-Komplex des Proteins Kinase A (bunt) mit Adenosindiphosphat (schwarz), dem MgF3−-Ion (grün) und Substratpeptid SP20 (violett Punkten) bestimmt. Eine Kugel (cyan) umfasst alle katalytischen Komponenten den größten Teil SP20-Substrats. Der Inhalt der ist entsprechend Hypothese Ladungsausgleichs ungeladen. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents...
Summary Enzymes facilitating the transfer of phosphate groups constitute most extensive protein group across all kingdoms life, making up approximately 10% proteins found in human genome. Understanding mechanisms by which enzymes catalyse these reactions is essential characterising processes they regulate. Metal fluorides can be used as multifunctional tools for study enzymes. These ionic species bear same charge and transferring phosphoryl and, addition, allow enzyme to trapped...
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