Research Explorer

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Researcher

Ewald Pauwels

Awards & Distinctions

89 Results

2019

Biological characterisation of somatropin-derived cryptic peptides

Liesa TackNathalie BrackeFrederick VerbekeEvelien WynendaeleEwald PauwelsAlex MaesChristophe Van de WieleMike SathekgeBart De Spiegeleer

A1 Journal Article in INTERNATIONAL JOURNAL OF PEPTIDE RESEARCH AND THERAPEUTICS

2018

Germline gain-of-function myeloid differentiation primary response gene-88 (MYD88) mutation in a child with severe arthritis

Keith A SikoraJoshua R BennettLaurens VynckeZuoming DengWanxia Li TsaiEwald PauwelsGerlinde Layh-SchmittApril BrundidgeFatemeh NavidKristien JM Zaal et al.

A1 Journal Article in JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY

2017

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

Milos BudesinskyIvana CisarovaFrans BorremansJosé MartinsEwald Pauwels

A1 Journal Article in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS

2016

Reconstructing the TIR side of the myddosome: a paradigm for TIR-TIR interactions

Laurens VynckeCelia BovijnEwald PauwelsTim Van AckerElien RuyssinckElianne BurgJan TavernierFrank Peelman

A1 Journal Article in STRUCTURE

Structural principles of binding duality in cognate and viral cytokine receptors

Jan FélixSavvas SavvidesEwald Pauwels

2015

Reconstructing the TIR side of the Myddosome: a paradigm for TIR-TIR interactions?

Laurens VynckeCelia BovijnEwald PauwelsTim Van AckerElien RuyssinckJan TavernierFrank Peelman

2014

Analytical characterisation of NOTA-modified somatropins

Nathalie BrackeEvelien WynendaeleMatthias D'HondtRob HaselbergGovert W SomsenEwald PauwelsChristophe Van De WieleBart De Spiegeleer

A1 Journal Article in JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

Siv G AalbergsjoEwald PauwelsAndy Van Yperen-De DeyneVeronique Van SpeybroeckEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

Andy Van Yperen-De DeyneThierry De MeyerEwald PauwelsAn GhyselsKaren De ClerckMichel WaroquierVeronique Van SpeybroeckKaren Hemelsoet

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose

Siv G AalbergsjøEwald PauwelsAndy Van Yperen-De DeyneVeronique Van SpeybroeckEinar Sagstuen

Solved?: the reductive radiation chemistry of alanine

Ewald PauwelsHendrik De CoomanMichel WaroquierEli O HoleEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural basis of the proinflammatory signaling complex mediated by TSLP

Kenneth VerstraeteLoes van SchieLaurens VynckeYehudi BlochJan TavernierEwald PauwelsFrank PeelmanSavvas Savvides

A1 Journal Article in NATURE STRUCTURAL & MOLECULAR BIOLOGY

Uncovering radiation chemistry in the solid state through periodic density-functional calculations: confrontation with experimental results and beyond

Bookchapter in Applications of EPR in radiation research

2013

Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA

Ewald PauwelsDiederica ClaeysJosé MartinsMichel WaroquierGiuseppe BifulcoVeronique Van SpeybroeckAnnemieke Madder

A1 Journal Article in RSC ADVANCES

Human IL-34 and CSF-1 establish structurally similar extracellular assemblies with their common hematopoietic receptor

Jan FélixJonathan ElegheertIrina GutscheAlexander ShkumatovYurong WenNathalie BrackeErwin PannecouckeIsabel VandenbergheBart DevreeseDmitri Svergun et al.

A1 Journal Article in STRUCTURE

Structural specificity of alkoxy radical formation in crystalline carbohydrates

Siv G. AalbergsjøEwald PauwelsHendrik De CoomanEli O. HoleEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why are only certain radicals formed in sugars after irradiation?

Siv G AalbergsjøEwald PauwelsHendrik De CoomanEli O HoleEinar Sagstuen

2012

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems

Andy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An REMD and QM/MM study into the sequence effect on asparagine deamidation

Ewald PauwelsSamuel MoorsJan FélixSavvas SavvidesMichel WaroquierVeronique Van SpeybroeckSaron Catak

Assessment of atomic charge models for gas-phase computations on polypeptides

Toon VerstraelenEwald PauwelsFrank De ProftVeronique Van SpeybroeckPaul GeerlingsMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Effect of the (n +1) residue on peptide deamidation

Saron CatakJan FélixVeronique Van SpeybroeckMichel WaroquierEwald Pauwels

Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

Andy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

In vitro metabolic stability of iodinated obestatin peptides

Bart De SpiegeleerSylvia Van DorpeValentijn VergoteEvelien WynendaeleEwald PauwelsChristophe Van De WielePablo Garcia-SolisJuan Carlos Solis-Sainz

A1 Journal Article in PEPTIDES

Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

The pH-sensitive properties of azo dyes in aqueous environment

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

The potential role of quorum-sensing peptides in oncology

Evelien WynendaeleEwald PauwelsChristophe Van De WieleChristian Paul G. BurvenichBart De Spiegeleer

A1 Journal Article in MEDICAL HYPOTHESES

UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

2011

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

Nuriya SakhabutdinovaAndy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Classification of quorum-sensing peptides

Evelien WynendaeleEwald PauwelsChristophe Van De WieleAntoon BronselaerGuy De TréBart De Spiegeleer

Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical

Ewald PauwelsJames AsherMartin KauppMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of a quorum-sensing peptide database: quorumpeps

Evelien WynendaeleAntoon BronselaerGuy De TréEwald PauwelsMaxime BoucartChristophe Van De WieleBart De Spiegeleer

Peptide deamidation : effect of neighboring residues

Saron CatakJan FélixSavvas SavvidesVeronique Van SpeybroeckMichel WaroquierEwald Pauwels

2010

Comparative study of various normal mode analysis techniques based on partial Hessians

An GhyselsVeronique Van SpeybroeckEwald PauwelsSaron CatakBernard R BrooksDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm

Diederica ClaeysToon VerstraelenEwald PauwelsChristian StevensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations

Siv G AalbergsjøHendrik De CoomanEO HoleE SagstuenEwald Pauwels

Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT

Hendrik De CoomanMihaela Adeluta TarpanEwald PauwelsHenk VrielinckE SagstuenMichel WaroquierFreddy Callens

Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals

Mihaela Adeluta TarpanEwald PauwelsHenk VrielinckMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

HPLC-MS characterisation of chelate modified somatropin

Evelien WynendaeleEwald PauwelsSylvia Van DorpeValentijn VergoteChristophe Van De WieleBart De Spiegeleer

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckCWM KayVeronique Van SpeybroeckMichel Waroquier

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckChristopher WM KayVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

LC-MS characterization and cell-binding properties of chelate modified somatropin

Evelien WynendaeleKoen MertensEwald PauwelsChristophe Van De WieleBart De Spiegeleer

LC-MS quality control of modified pharmaceutical proteins : the somatropin case

Evelien WynendaeleEwald PauwelsChristophe Van De WieleSylvia Van DorpeBart De Spiegeleer

On the identity of the radiation-induced stable alanine radical

Ewald PauwelsHendrik De CoomanMichel WaroquierEli O HoleEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT

Hendrik De CoomanEwald PauwelsHenk VrielinckEinar SagstuenMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Milos BudesinskyIvana CisarovaJaroslav PodlahaFrans BorremansJosé MartinsMichel WaroquierEwald Pauwels

A1 Journal Article in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

The metabolisation of different iodinated peptide species

Bart De SpiegeleerSylvia Van DorpeEwald Pauwels

The metabolisation of different iodinated peptide species

Bart De SpiegeleerSylvia Van DorpeEwald Pauwels

Which role do excited states play in radiation damage to organic solid-state compounds?

Hendrik De CoomanSiv G. AalbergsjøEwald PauwelsE. SagstuenE.O. HoleFreddy CallensMichel Waroquier

2009

Calculating EPR properties: accounting for molecular environment and temperature in DFT

Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals

Mihaela Adeluta TarpanHendrik De CoomanEwald PauwelsMichel WaroquierE. SagstuenFreddy Callens

DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

Nuriya SakhabutdinovaEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

ENDOR and HYSCORE Analysis and DFT-Assisted Identification of the Third Major Stable Radical in Sucrose Single Crystals X-Irradiated at Room Temperature

Hendrik De CoomanEwald PauwelsHenk VrielinckEinar SagstuenSabine Van DoorslaerFreddy CallensMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidation of radiation-induced processes using DFT calculations

Ewald PauwelsE SagstuenEO HoleMichel Waroquier

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

An GhyselsVeronique Van SpeybroeckEwald PauwelsDimitri Van NeckBernard R. BrooksMichel Waroquier

A1 Journal Article in Journal of Chemical Theory and Computation

Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenFreddy CallensMichel Waroquier

QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins

Saron CatakBart De SterckEwald PauwelsGerald MonardManuel F. Ruiz-LopezViktorya AviyenteMichel WaroquierVeronique Van Speybroeck

Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenMichel WaroquierFreddy Callens

Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study

Hendrik De CoomanHenk VrielinckEwald PauwelsE. SagstuenMichel WaroquierFreddy Callens

2008

Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals

Mihaela Adeluta TarpanE SAGSTUENEwald PauwelsHenk VrielinckMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study

Ewald PauwelsToon VerstraelenMichel Waroquier

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations

Ewald PauwelsReinout DeclerckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in RADIATION RESEARCH

Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters

Hendrik De CoomanEwald PauwelsHenk VrielinckE SAGSTUENFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods

Hendrik De CoomanEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Hendrik De CoomanGauthier VanhaelewynEwald PauwelsE SAGSTUENMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms

Ewald PauwelsHendrik De CoomanGauthier VanhaelewynE SAGSTUENFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study

Hendrik De CoomanEwald PauwelsHenk VrielinckAnna DimitrovaN YordanovE SagstuenMichel WaroquierFreddy Callens

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenMichel WaroquierFreddy Callens

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments

Ewald PauwelsToon VerstraelenHendrik De CoomanVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2006

First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals

Gauthier VanhaelewynEwald PauwelsFreddy CallensMichel WaroquierE SAGSTUENPaul Matthys

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Radiation-induced radicals in alpha-D-glucose : comparing DFT cluster calculations with magnetic resonance experiments

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

X- (X = O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models

Veronique Van SpeybroeckFranky StevensEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2005

Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?

Peter VansteenkisteVeronique Van SpeybroeckEwald PauwelsMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides

Franky StevensVeronique Van SpeybroeckEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols

Peter VansteenkisteEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations

Veronique Van SpeybroeckEwald PauwelsFranky StevensFreddy CallensMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2004

DFT-EPR study of radiation-induced radicals in alpha-D-glucose

Ewald PauwelsVeronique Van SpeybroeckGauthier VanhaelewynFreddy CallensMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density functional theory as a tool for the structure determination of radiation-induced bioradicals

F DE PROFTEwald PauwelsP LAHORTEVeronique Van SpeybroeckMichel WaroquierP GEERLINGS

A1 Journal Article in MAGNETIC RESONANCE IN CHEMISTRY

Evaluation of different model space approaches based on DFT to examine the EPR parameters of a radiation-induced radical in solid-state alpha-glycine

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and theoretical electron magnetic resonance study on radiation-induced radicals in alpha-L-sorbose single crystals

Gauthier VanhaelewynB JANSENEwald PauwelsE SAGSTUENMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results

Ewald PauwelsMichel Waroquier

2003

Ab initio investigation of electron paramagnetic resonance parameters of S-2(-), SSe-, and Se-2(-) radicals in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2002

Density-functional study of S-2(-) defects in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.

Ewald PauwelsP LAHORTEGauthier VanhaelewynFreddy CallensF DE PROFTP GEERLINGSMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

2001

Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants.

Ewald PauwelsVeronique Van SpeybroeckPhilippe LahorteMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A