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Biological characterisation of somatropin-derived cryptic peptides
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Germline gain-of-function myeloid differentiation primary response gene-88 (MYD88) mutation in a child with severe arthritis
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Solid-state structure of cyclic dipeptides : an X-ray and computational study of cis- and trans-diketo-piperazines of N-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines
(2017) ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 73(6). p.1179-1193 -
Reconstructing the TIR side of the myddosome: a paradigm for TIR-TIR interactions
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- Conference Paper
- C3
- open access
Reconstructing the TIR side of the Myddosome: a paradigm for TIR-TIR interactions?
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Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond
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Analytical characterisation of NOTA-modified somatropins
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Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations
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- Conference Paper
- C3
- open access
Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose
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Structural basis of the proinflammatory signaling complex mediated by TSLP
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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- Journal Article
- A1
- open access
Solved?: the reductive radiation chemistry of alanine
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Structural specificity of alkoxy radical formation in crystalline carbohydrates
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Human IL-34 and CSF-1 establish structurally similar extracellular assemblies with their common hematopoietic receptor
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Why are only certain radicals formed in sugars after irradiation?
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Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA
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- Conference Paper
- C3
- open access
The pH-sensitive properties of azo dyes in aqueous environment
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- Conference Paper
- C3
- open access
Effect of the (n +1) residue on peptide deamidation
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Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems
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Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach
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- Conference Paper
- C3
- open access
An REMD and QM/MM study into the sequence effect on asparagine deamidation
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The potential role of quorum-sensing peptides in oncology
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Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
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UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
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- Journal Article
- A1
- open access
In vitro metabolic stability of iodinated obestatin peptides
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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- Conference Paper
- C3
- open access
Peptide deamidation : effect of neighboring residues
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Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical
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- Conference Paper
- C3
- open access
Development of a quorum-sensing peptide database: quorumpeps
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- Conference Paper
- C3
- open access
Classification of quorum-sensing peptides
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Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations
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- Conference Paper
- C3
- open access
LC-MS characterization and cell-binding properties of chelate modified somatropin
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The metabolisation of different iodinated peptide species
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Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals
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Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo (Pip-Phe), cyclo (Pro-Phe) and their N-methyl derivatives
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The metabolisation of different iodinated peptide species
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- Conference Paper
- C3
- open access
HPLC-MS characterisation of chelate modified somatropin
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On the identity of the radiation-induced stable alanine radical
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
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- Conference Paper
- C3
- open access
Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT
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- Conference Paper
- C3
- open access
LC-MS quality control of modified pharmaceutical proteins : the somatropin case
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- Conference Paper
- C3
- open access
Which role do excited states play in radiation damage to organic solid-state compounds?
(2010) -
Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT
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Comparative study of various normal mode analysis techniques based on partial Hessians
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- Conference Paper
- C3
- open access
Calculating EPR properties: accounting for molecular environment and temperature in DFT
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- Conference Paper
- C3
- open access
Elucidation of radiation-induced processes using DFT calculations
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- Conference Paper
- C3
- open access
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices
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- Conference Paper
- C3
- open access
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters
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- Conference Paper
- C3
- open access
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals
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- Conference Paper
- C3
- open access
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins
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- Conference Paper
- C3
- open access
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results
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- Conference Paper
- C3
- open access
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
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ENDOR and HYSCORE Analysis and DFT-Assisted Identification of the Third Major Stable Radical in Sucrose Single Crystals X-Irradiated at Room Temperature
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Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study
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Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods
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Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K
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Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms
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Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments
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Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters
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Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study
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- Journal Article
- A1
- open access
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study
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Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals
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Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations
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Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles
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- Journal Article
- A1
- open access
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment
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Radiation-induced radicals in alpha-D-glucose : comparing DFT cluster calculations with magnetic resonance experiments
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Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach
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X- (X = O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models
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Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals
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How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
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Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols
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Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides
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Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides
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Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations
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- PhD Thesis
- open access
First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results
(2004) -
Evaluation of different model space approaches based on DFT to examine the EPR parameters of a radiation-induced radical in solid-state alpha-glycine
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- Journal Article
- A1
- open access
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
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DFT-EPR study of radiation-induced radicals in alpha-D-glucose
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Experimental and theoretical electron magnetic resonance study on radiation-induced radicals in alpha-L-sorbose single crystals
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- Journal Article
- A1
- open access
Ab initio investigation of electron paramagnetic resonance parameters of S-2(-), SSe-, and Se-2(-) radicals in alkali halides
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Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state
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- Journal Article
- A1
- open access
Density-functional study of S-2(-) defects in alkali halides
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Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.
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Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants.