A5035851986- Advanced NMR Techniques and Applications
- Electron Spin Resonance Studies
- NMR spectroscopy and applications
- Advanced MRI Techniques and Applications
- Lanthanide and Transition Metal Complexes
- Spectroscopy and Quantum Chemical Studies
- Magnetism in coordination complexes
- Cold Atom Physics and Bose-Einstein Condensates
- Atomic and Subatomic Physics Research
- Molecular spectroscopy and chirality
- Quantum optics and atomic interactions
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Photochemistry and Electron Transfer Studies
- Solid-state spectroscopy and crystallography
- Fluorine in Organic Chemistry
- Protein Structure and Dynamics
- Advanced Frequency and Time Standards
- Quantum Information and Cryptography
- Advanced Chemical Physics Studies
- Photosynthetic Processes and Mechanisms
- Laser-Matter Interactions and Applications
- Quantum, superfluid, helium dynamics
- Mechanical and Optical Resonators
- Photoreceptor and optogenetics research
University of Southampton
2016-2025
Weizmann Institute of Science
2025
University of Oxford
2004-2012
Durham University
2008-2012
University of Strathclyde
2010
University College London
2005-2010
Argonne National Laboratory
2010
Queen Mary University of London
2005-2006
University of Cambridge
2006
It is control that turns scientific knowledge into useful technology: in physics and engineering it provides a systematic way for driving dynamical system from given initial state desired target with minimized expenditure of energy resources. As one the cornerstones enabling quantum technologies, optimal keeps evolving expanding areas as diverse quantum-enhanced sensing, manipulation single spins, photons, or atoms, optical spectroscopy, photochemistry, magnetic resonance (spectroscopy well...
Distance distribution information obtained by pulsed dipolar EPR spectroscopy provides an important contribution to many studies in structural biology. Increasingly, such is used integrative modeling, where it delivers unique restraints on the width of conformational ensembles. In order ensure reliability models and biological conclusions, we herein define quality standards for sample preparation characterization, measurements distributed dipole-dipole couplings between paramagnetic labels,...
The established model-free methods for the processing of two-electron dipolar spectroscopy data [DEER (double electron-electron resonance), PELDOR (pulsed electron double DQ-EPR (double-quantum paramagnetic RIDME (relaxation-induced modulation enhancement), etc.] use regularized fitting. In this communication, we describe an attempt to process DEER using artificial neural networks trained on large databases simulated data. Accuracy and reliability network outputs from real experimental were...
Complexes of lanthanide(III) ions are being actively studied because their unique ground and excited state properties the associated optical magnetic behavior. In particular, they used as emissive probes in spectroscopy microscopy contrast agents resonance imaging (MRI). However, design new complexes with specific requires a thorough understanding correlation between molecular structure electric susceptibilities, well anisotropies. The traditional Judd-Ofelt-Mason theory has failed to offer...
Recent developments in magic angle spinning (MAS) technology permit frequencies of ≥100 kHz. We examine the effect such fast MAS rates upon nuclear magnetic resonance proton line widths multi-spin system β-Asp-Ala crystal. perform powder pattern simulations employing Fokker-Plank approach with periodic boundary conditions and 1H-chemical shift tensors calculated using bond polarization theory. The theoretical predictions mirror well experimental results. Both approaches demonstrate that...
Membrane proteins are currently investigated after detergent extraction from native cellular membranes and reconstitution into artificial liposomes or nanodiscs, thereby removing them their physiological environment. However, to truly understand the biophysical properties of membrane in a environment, they must be within living cells. Here, we used spin-labeled nanobody interrogate conformational cycle ABC transporter MsbA by double electron-electron resonance. Unexpectedly, wide inward-open...
We demonstrate that the induced toroidal dipole, represented by currents flowing on surface of a torus, makes distinct and indispensable contribution to circular dichroism. show dichroism supplements well-known mechanism involving electric dipole magnetic transitions. illustrate this with rigorous analysis experimentally measured polarization-sensitive transmission spectra an artificial metamaterial, constructed from elements symmetry. argue will be found in large biomolecules symmetry...
This is a methodological guide to the use of deep neural networks in processing pulsed dipolar spectroscopy (PDS) data encountered structural biology, organic photovoltaics, photosynthesis research, and other domains featuring long-lived radical pairs paramagnetic metal ions. PDS uses distance dependence magnetic interactions; measuring single well-defined straightforward, but extracting distributions hard mathematically ill-posed problem requiring careful regularisation background fitting....
The spin-correlated radical pair [P700+A1-] gives rise to a characteristic "out-of-phase" electron spin−echo signal. envelope modulation (ESEEM) of these signals has been studied in thylakoids prepared from the wild-type strain Chlamydomonas reinhardtii and two site-directed mutants, which methionine residue acts as axial ligand chlorin acceptor A0 substituted with histidine either on PsaA (PsaA-M684H) or PsaB (PsaB-M664H) reaction center subunits. analysis time domain ESEEM provides...
Experimental measurements and theoretical analysis of magnetic properties, structural dynamics acid–base equilibria for several lanthanide(III) complexes with tetraazacyclododecane derivatives as 19F NMR chemical shift pH probes are presented; pKa values vary between 6.9 7.7, 18 to 40 ppm differences the acidic basic forms Ho(III) possessing T1 10 30 ms (4.7–9.4 T, 295 K).
Abstract The physicochemical basis of probe design for 19 F MRS and MRI applications is reviewed. Complexes that give a single major resonance in solution are described, which the Ln 3+ ion about 6 Å from label. Sensitivity improvements 15‐fold reported both imaging spectroscopy based on longitudinal relaxation enhancement. pseudocontact shift allows an amplification chemical non‐equivalence responsive probes, e.g. monitoring pH range between 5 8.
Molecules that support (13)C singlet states with lifetimes of over 10 min in solution have been designed and synthesized. The (13)C(2) spin pairs the asymmetric alkyne derivatives are close to magnetic equivalence, so long-lived stable high field do not require maintenance by a radiofrequency spin-locking field. We suggest model relaxation fluctuating chemical shift anisotropy tensors combined leakage associated slightly broken equivalence. Theoretical estimates rates compared experimental...
Long-lived states exist far from magnetic equivalence when the local geometry is centrosymmetric.
We show that the acquisition of 3D diffusion-ordered NMR spectroscopy (DOSY) experiments can be accelerated significantly with use spatial encoding (SPEN). The SPEN DOSY approach is discussed, analysed numerical simulation, and illustrated on a mixture small molecules.
Abstract Two new heterometallic Zn 3 Ln (Ln 3+ =Dy, Tb) complexes, with a double triangular topology of the metal ions, have been assembled from polytopic Mannich base ligand 6,6′‐{[2‐(dimethylamino)ethylazanediyl]bis(methylene)}bis(2‐methoxy‐4‐methylphenol) (H 2 L) aid an in situ generated carbonate atmospheric CO fixation. Theoretical calculations indicate axial ground states for ions these their local magnetic moments being almost coplanar and tangential to atoms that define equilateral...
Abstract We present the theoretical design and experimental implementation of mirror beamsplitter pulses that improve fidelity atom interferometry increase its tolerance systematic inhomogeneities. These are designed using GRAPE optimal control algorithm demonstrated experimentally with a cold thermal sample 85 Rb atoms. first show stimulated Raman inversion pulse achieves ground hyperfine state transfer efficiency 99.8(3)%, compared conventional π 75(3)%. This is robust to variations in...
Biosynthetic preparation and 19F NMR experiments on uniformly 3-fluorotyrosine-labeled green fluorescent protein (GFP) are described. The signals of all 10 fluorotyrosines resolved in the spectrum with spread over ppm. Each tyrosine GFP was mutated turn to phenylalanine. spectra Tyr → Phe mutants, conjunction relaxation data results from photo-CIDNP (chemically induced dynamic nuclear polarization) experiments, yielded a full assignment. Two 19F-Tyr residues (Y92 Y143) were found yield pairs...