A5072992270- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular spectroscopy and chirality
- Chemical Synthesis and Analysis
- Origins and Evolution of Life
- Analytical Chemistry and Chromatography
- Protein Structure and Dynamics
- Carbohydrate Chemistry and Synthesis
- Spectroscopy and Quantum Chemical Studies
- Enzyme Structure and Function
- Photoreceptor and optogenetics research
- Metabolomics and Mass Spectrometry Studies
- Crystallography and molecular interactions
- Glycosylation and Glycoproteins Research
- DNA and Nucleic Acid Chemistry
- RNA and protein synthesis mechanisms
- Crystal structures of chemical compounds
- Amino Acid Enzymes and Metabolism
- Spectroscopy and Chemometric Analyses
- Water Quality Monitoring and Analysis
- Photosynthetic Processes and Mechanisms
- Astro and Planetary Science
- Metal-Catalyzed Oxygenation Mechanisms
- Various Chemistry Research Topics
- Fluorine in Organic Chemistry
University of Oxford
1984-2017
Oxford Medical Diagnostics (United Kingdom)
2010-2016
National Physical Laboratory
2010-2014
University of Edinburgh
2010
Steklov Mathematical Institute
2010
University of Glasgow
2008
University of Bath
2008
Mansfield University
2007
Imperial College London
2001-2006
NIHR Imperial Biomedical Research Centre
2004-2006
The parity-violating weak neutral current perturbation of the groundstate electronic energy has been calculated, by ab initio methods, for (S)-isomer hydrogen peroxide, over a range standard Gaussian basis sets. STO-N-31G, but not STO-NG, sets give shifts E pv which converge with increasing N towards corresponding value given an extended basis. Calculations α-amino acids, peptides, model helical systems, STO-6-31G basis, or analogous set corre-sponding sulphur analogues, show that shift is...
Current emphasis on efficient screening of novel therapeutic agents in toxicological studies has resulted the evaluation analytical technologies, including genomic (transcriptomic) and proteomic approaches. We have shown that high-resolution 1H NMR spectroscopy biofluids tissues coupled with appropriate chemometric analysis can also provide complementary data for use vivo drugs. Metabonomics concerns quantitative dynamic multiparametric metabolic response living systems to pathophysiological...
The parity-violating weak neutral current perturbation of the ground-state electronic energy has been calculated by ab initio methods for glycine over a range chiral conformations, L-alanine, L-α-aminopropionitrile, and peptide residue polypeptides in α-helix β-sheet conformation. It is found that L-alanine its preferred conformation aqueous solution L-peptides conformation, have lower than corresponding D-enantiomers, because electroweak interaction. enantiomer difference small, order 10...
The parity-violating weak neutral current perturbation of the groundstate electronic energy has been calculated, using ab initio methods, for series α-amino acids glycine, alanine, valine, serine and aspartic acid. It is found that WNC shifts these fundamental biomolecules consistently favour existence natural L-enantiomers in preference to unnatural mirror image D-enantiomers molecular conformations preferred aqueous media. parity violating differences between enantiomers are small, order...
Drug−plasma protein binding may greatly influence the bioavailability and metabolism of a plasma-borne drug, bound form being partially protected from metabolic fate unbound drug. Traditionally, equilibrium values (e.g., percentage binding) for drug−protein have been measured to rationalize in vivo phenomena. However, such studies overlook kinetics. A rapid method simultaneously determining kinetic rate constants chromatographic profiles has developed, based on use immobilized columns HPLC....
Vibrational Raman optical activity (ROA), measured as a small difference in the intensity of scattering from chiral molecules right- and left-circularly polarized incident light, or circularly component scattered is powerful probe aqueous solution structure proteins. The large number structure-sensitive bands protein ROA spectra makes multivariate analysis techniques such nonlinear mapping (NLM) especially favorable for determining structural relationships between different We have...
Abstract On account of its sensitivity to chirality, Raman optical activity (ROA), which may be measured as a small difference in the intensity vibrational scattering from chiral molecules right‐ and left‐circularly polarized incident light, or circularly component scattered is powerful probe structure biomolecules. Protein ROA spectra provide information on secondary tertiary structures polypeptide backbones, backbone hydration side‐chain conformations, structural elements present unfolded...
S. F. Mason and G. E. Tranter, J. Chem. Soc., Commun., 1983, 117 DOI: 10.1039/C39830000117
Short oligomeric chains of tetrahydrofuran amino acids exhibit a novel repeating β-turn type secondary structure in solution stabilised by hydrogen bonds and provide clear evidence that carbopeptoids will allow control conformation peptidomimetics.
The solution-phase conformational properties of tetrameric and octameric chains C-glycosyl α-d-lyxofuranose configured tetrahydrofuran amino acids (where the C-2 C-5 substituents on ring are trans to each other) were examined using NMR IR CD in organic solvents. Studies by demonstrated that chloroform solution, tetramer 7 does not adopt a hydrogen-bonded conformation whereas octamer 10 populates well-defined helical secondary structure stabilized 16-membered (i, i − 3) interresidue hydrogen...
The binding of divalent copper ions to the full-length recombinant murine prion protein PrP23-231 at neutral pH was studied using vibrational Raman optical activity (ROA) and ultraviolet circular dichroism (UV CD). effect Cu2+ on PrP structure depends whether they are added after refolding in water or present during process. In first case ROA reveals that hydrated α-helix is lost, with UV CD revealing a drop from ∼25% ∼18% total content. lost could be comprising residues 145−156, located...
A computational (ab initio and molecular dynamics) experimental exploration of the relative importance conformation explicit solvent effects on electronic circular dichroism (ECD) chiral molecules, is presented. The includes an assessment validity angular correlation (sector) rules linking ECD to conformation. It based upon studies 1-(R) phenylethanol (including its Raman optical activity spectrum), corresponding 'benchmark' base, 1-(R)-phenylethylamine protonated cation; their hydrated...
G. E. Tranter, J. Chem. Soc., Commun., 1986, 60 DOI: 10.1039/C39860000060