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G. Roos · SciRah

Researcher profile · Semantic Scholar

G. Roos

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G. Roos — researcher profile on SciRah

h-index: 21
Works: 55
Citations: 1,841

Most-cited papers

Protein sulfenic acid formation: from cellular damage to redox regulation.
G. Roos, J. Messens
2011Free Radical Biology & Medicine267 citations
Semantic Scholar
Understanding the pK a of Redox Cysteines: The Key Role of Hydrogen Bonding
G. Roos, N. Foloppe, J. Messens
2013Antioxidants and Redox Signaling231 citations
Semantic Scholar
From thiol to sulfonic acid: modeling the oxidation pathway of protein thiols by hydrogen peroxide.
L. V. van Bergen, G. Roos, F. De Proft
2014Journal of Physical Chemistry A101 citations
Semantic Scholar
Arsenate Reductase, Mycothiol, and Mycoredoxin Concert Thiol/Disulfide Exchange*
E. Ordoñez, K. Van Belle, G. Roos, S. De Galan +5 more
2009Journal of Biological Chemistry97 citations Open access
Semantic Scholar
Mycoredoxin‐1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria
K. Van Laer, L. Buts, N. Foloppe, D. Vertommen +8 more
2012Molecular Microbiology89 citations Open access
Semantic Scholar
Thiazolylaminomannosides as potent antiadhesives of type 1 piliated Escherichia coli isolated from Crohn's disease patients.
Sami Brument, A. Sivignon, T. Dumych, N. Moreau +8 more
2013Journal of Medicinal Chemistry83 citations Open access
Semantic Scholar
The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin.
G. Roos, A. Garcia-Pino, K. Van Belle, E. Brosens +5 more
2007Journal of Molecular Biology82 citations
Semantic Scholar
A conceptual DFT approach for the evaluation and interpretation of redox potentials.
J. Moens, P. Geerlings, G. Roos
2007Chemistry81 citations
Semantic Scholar
Enzymatic catalysis: the emerging role of conceptual density functional theory.
G. Roos, P. Geerlings, J. Messens
2009Journal of Physical Chemistry B80 citations
Semantic Scholar
How Thioredoxin Dissociates Its Mixed Disulfide
G. Roos, N. Foloppe, K. Van Laer, L. Wyns +3 more
2009PLoS Comput. Biol.74 citations Open access
Semantic Scholar
The Antiadhesive Strategy in Crohn′s Disease: Orally Active Mannosides to Decolonize Pathogenic Escherichia coli from the Gut
Dimitri Alvarez-Dorta, A. Sivignon, T. Chalopin, T. Dumych +9 more
2016ChemBioChem54 citations
Semantic Scholar
Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?
J. Moens, G. Roos, P. Jaque, F. De Proft +1 more
2007Chemistry51 citations
Semantic Scholar
A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis
G. Roos, S. Loverix, F. De Proft, L. Wyns +1 more
200341 citations
Semantic Scholar
Mechanism of thiol-supported arsenate reduction mediated by phosphorolytic-arsenolytic enzymes: II. Enzymatic formation of arsenylated products susceptible for reduction to arsenite by thiols.
Z. Gregus, G. Roos, P. Geerlings, Balázs Németi
2009Toxicological Sciences40 citations Open access
Semantic Scholar
The zinc center influences the redox and thermodynamic properties of Escherichia coli thioredoxin 2.
Hayat El Hajjaji, M. Dumoulin, A. Matagne, Didier Colau +3 more
2009Journal of Molecular Biology38 citations
Semantic Scholar
Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH.
G. Roos, A. Wellens, M. Touaibia, Nao Yamakawa +4 more
2013ACS Medicinal Chemistry Letters33 citations Open access
Semantic Scholar
The Activation of Electrophile, Nucleophile and Leaving Group during the Reaction Catalysed by pI258 Arsenate Reductase
G. Roos, S. Loverix, E. Brosens, K. Van Belle +3 more
2006ChemBioChem32 citations
Semantic Scholar
Origin of the pKa Perturbation of N-Terminal Cysteine in α- and 310-Helices: A Computational DFT Study
G. Roos, S. Loverix, P. Geerlings
200631 citations
Semantic Scholar
Intrinsic nucleofugality scale within the framework of density functional reactivity theory.
Lies Broeckaert, J. Moens, G. Roos, F. De Proft +1 more
2008Journal of Physical Chemistry A28 citations
Semantic Scholar
Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding
S. Rabbani, Eva-Maria Krammer, G. Roos, A. Zalewski +8 more
2017IUCrJ25 citations Open access
Semantic Scholar
The thermodynamics of thiol sulfenylation.
L. Billiet, P. Geerlings, J. Messens, G. Roos
2012Free Radical Biology & Medicine24 citations
Semantic Scholar
Targeting Dynamical Binding Processes in the Design of Non-Antibiotic Anti-Adhesives by Molecular Simulation—The Example of FimH
Eva-Maria Krammer, J. de Ruyck, G. Roos, J. Bouckaert +1 more
2018Molecules22 citations Open access
Semantic Scholar
Convergence of Atomic Charges with the Size of the Enzymatic Environment
D. Vanpoucke, J. Oláh, F. De Proft, V. Van Speybroeck +1 more
2015Journal of Chemical Information and Modeling21 citations Open access
Semantic Scholar
A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile
G. Roos, J. Messens, S. Loverix, L. Wyns +1 more
200421 citations Open access
Semantic Scholar
How the disulfide conformation determines the disulfide/thiol redox potential
G. Roos, Célia Fonseca Guerra, F. Bickelhaupt
2015Journal of Biomolecular Structure and Dynamics19 citations Open access
Semantic Scholar
On the influence of water on THz vibrational spectral features of molecular crystals
S. Mitryukovskiy, D. Vanpoucke, Yue Bai, T. Hannotte +4 more
2022International Conference on Infrared, Millimeter, and Terahertz Waves18 citations Open access
Semantic Scholar
Novel bis-arylalkylamines as myeloperoxidase inhibitors: Design, synthesis, and structure-activity relationship study.
Iyas Aldib, M. Gelbcke, Jalal Soubhye, M. Prévost +12 more
2016European journal of medicinal chemistry18 citations Open access
Semantic Scholar
Discovery and Application of FimH Antagonists
S. Gouin, G. Roos, J. Bouckaert
201418 citations
Semantic Scholar
How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis.
M. A. van Bochove, G. Roos, Célia Fonseca Guerra, Trevor A. Hamlin +1 more
2018Chemical Communications16 citations Open access
Semantic Scholar
Electron capture by the thiyl radical and disulfide bond: ligand effects on the reduction potential.
G. Roos, F. De Proft, P. Geerlings
2013Chemistry15 citations
Semantic Scholar
Interplay between ion binding and catalysis in the thioredoxin-coupled arsenate reductase family.
G. Roos, L. Buts, K. Van Belle, E. Brosens +4 more
2006Journal of Molecular Biology14 citations
Semantic Scholar
The conserved active site tryptophan of thioredoxin has no effect on its redox properties
G. Roos, P. Geerlings, J. Messens
2010Protein Science13 citations Open access
Semantic Scholar
Hydration sphere structure of architectural molecules: polyethylene glycol and polyoxymethylene oligomers
A. M. Rozza, D. Vanpoucke, Eva-Maria Krammer, J. Bouckaert +6 more
2023Journal of Molecular Liquids12 citations Open access
Semantic Scholar
Origin of the pKa perturbation of N-terminal cysteine in alpha- and 3(10)-helices: a computational DFT study.
G. Roos, S. Loverix, P. Geerlings
2006Journal of Physical Chemistry B12 citations
Semantic Scholar
How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin
J. Oláh, L. V. van Bergen, F. De Proft, G. Roos
2015Journal of Biomolecular Structure and Dynamics8 citations Open access
Semantic Scholar
The Future of Meetings: Outcomes and Recommendations
V. Moss, A. Hotan, R. Kobayashi, G. Rees +7 more
20206 citations
Semantic Scholar
Gas-phase stability of tetrahedral multiply charged anions: a conceptual and computational DFT study.
G. Roos, F. De Proft, P. Geerlings
2005Journal of Physical Chemistry A6 citations
Semantic Scholar
Binding of Gold(III) Porphyrin by the Pro-metastatic Regulatory Protein Human Galectin-3
V. Bogoeva, M. Rangelov, Nadezhda Todorova, Annie Lambert +5 more
2019Molecules5 citations Open access
Semantic Scholar
Molecular mechanism of substrate selectivity of the arginine-agmatine Antiporter AdiC
Eva-Maria Krammer, A. Gibbons, G. Roos, M. Prévost
2018Scientific Reports5 citations Open access
Semantic Scholar
Combining site-specific mutagenesis and seeding as a strategy to crystallize 'difficult' proteins: the case of Staphylococcus aureus thioredoxin.
G. Roos, E. Brosens, K. Wahni, A. Desmyter +4 more
2006Acta Crystallographica. Section F : Structural Biology and Crystallization Communications5 citations Open access
Semantic Scholar
Computational Redox Biology: Methods and Applications
S. Marino, G. Roos, V. Gladyshev
20133 citations
Semantic Scholar
Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase
Lucas Krawczyk, S. Semwal, Jalal Soubhye, Salma Lemri Ouadriri +4 more
2022Acta Crystallographica Section D: Structural Biology2 citations Open access
Semantic Scholar
How Biochemical Environments Fine-Tune a Redox Process: From Theoretical Models to Practical Applications.
G. Roos, R. Miranda-Quintana, M. Martínez González
2018Journal of Physical Chemistry B2 citations
Semantic Scholar
Chapter 4. Molecular Mechanisms of Drug Action: X-ray Crystallography at the Basis of Structure-based and Ligand-based Drug Design
J. de Ruyck, G. Roos, Eva-Maria Krammer, M. Prévost +2 more
20172 citations
Semantic Scholar
Histidine versus Cysteine-Bearing Heme-Dependent Halogen Peroxidases: Parallels and Differences for Cl- Oxidation.
G. Roos, J. Harvey
2020Journal of Physical Chemistry B1 citations Open access
Semantic Scholar
Seeing is believing: glycosylation in the crystal structure of human myeloperoxidase
Lucas Krawczyk, S. Semwal, G. Roos, P. van Antwerpen +1 more
2021Acta Crystallographica Section A: Foundations and Advances0 citations Open access
Semantic Scholar
Exploring the acid resistance mechanism of electrogenic amino acid antiporters in food-borne pathogens using computational experiments
Eva-Maria Krammer, G. Roos, M. Prévost
20190 citations
Semantic Scholar
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl
J. Bouckaert, M. Touaibia, G. Roos, T. Shiao +3 more
20130 citations
Semantic Scholar
A thiazolyl-mannoside bound to FimH, orthorhombic space group
Sami Brument, A. Sivignon, T. Dumych, N. Moreau +8 more
20130 citations
Semantic Scholar
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl
J. Bouckaert, M. Touaibia, G. Roos, T. Shiao +3 more
20130 citations
Semantic Scholar

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P. Geerlings×17
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P. Geerlings — researcher profile on SciRah
J. Messens×14
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J. Messens — researcher profile on SciRah
J. Bouckaert×14
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L. Wyns×9
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F. De Proft — researcher profile on SciRah

Eva-Maria Krammer×7

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K. Van Belle×5

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K. Van Belle — researcher profile on SciRah

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M. Lensink — researcher profile on SciRah

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S. Gouin — researcher profile on SciRah

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E. Brosens — researcher profile on SciRah

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S. Loverix — researcher profile on SciRah