ORCA
Online Research @ Cardiff

Clear Cookie - decide language by browser settings

Browse by Current Cardiff authors

Number of items: 32.

Quesne, Matthew G. and de Visser, Sam P. 2019. The quest for accurate theoretical models of metalloenzymes: An aid to experiment. In: Broclawik, E, Borowski, T and Radoń, M eds. Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, Vol. 29. Challenges and Advances in Computational Chemistry and Physics, pp. 439-462. (10.1007/978-3-030-11714-6_14)

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 , 182. 10.3389/fchem.2019.00182

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew, Catlow, Charles Richard A., Jacquemin, Johan and Hardacre, Christopher 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7 (3) , pp. 3567-3574. 10.1021/acssuschemeng.8b05870

Botha, Louise M., Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G., Ungerer, Marietjie J., van Sittert, Cornelia G. C. E. and De Leeuw, Nora H. 2019. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances 9 (30) , pp. 16948-16954. 10.1039/C9RA02320H

Quesne, Matthew G., Roldan Martinez, Alberto, de Leeuw, Nora H. and Catlow, C. Richard A. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21 (20) , p. 10750. 10.1039/C9CP00924H

Timmins, Amy, Quesne, Matthew G., Borowski, Tomasz and de Visser, Sam P. 2018. Group transfer to an aliphatic bond: a biomimetic study inspired by nonheme iron halogenases. ACS Catalysis 8 (9) , pp. 8685-8698. 10.1021/acscatal.8b01673

Kluza, Anna, Niedzialkowska, Ewa, Kurpiewska, Katarzyna, Wojdyla, Zuzanna, Quesne, Matthew, Kot, Ewa, Porebski, Przemyslaw J. and Borowski, Tomasz 2018. Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway. Journal of Structural Biology 202 (3) , pp. 229-235. 10.1016/j.jsb.2018.01.007

Quesne, Matthew, Roldan Martinez, Alberto, De Leeuw, Nora and Catlow, C Richard A 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

Yang, Tzuhsiung, Quesne, Matthew, Neu, Heather M., Cantú Reinhard, Fabián G., Goldberg, David P. and de Visser, Sam P. 2016. Singlet versus triplet reactivity in an Mn(V)-oxo species: testing theoretical predictions against experimental evidence. Journal of the American Chemical Society 138 (38) , pp. 12375-12386. 10.1021/jacs.6b05027

Tchesnokov, E.P., Faponle, A.S., Quesne, Matthew, Turner, R., Fellner, M., Souness, R.J., Wilbanks, S.M., De visser, S.P and Jameson, G.N.L 2016. An iron-oxygen intermediate formed during the catalytic cycle of cysteine dioxygenase. Chemical Communications- Royal Society of Chemistry 52 (57) , pp. 8814-8817. 10.1039/C6CC03904A

Faponle, A. S, Quesne, Matthew and De Visser, S. P 2016. Origin of the regioselective fatty acid hydroxylation versus decarboxylation by a cytochrome P450 peroxygenase: What drives the reaction to biofuel production? Chemistry - a European Journal 22 (16) , pp. 5478-5483. 10.1002/chem.201600739

Quesne, Matthew, Senthilnathan, D., Singh, D., Kumar, D., Maldivi, P., Sorokin, A. and De Visser, S. P 2016. Origin of the enhanced reactivity of μ-nitrido-bridged diiron (IV)-oxo porphyrinoid complexes over cytochrome P450 Compound I. ACS Catalysis 6 (4) , pp. 2230-2243. 10.1021/acscatal.5b02720

Quesne, Matthew, Borowski, T and De visser, S.P 2016. Quantum mechanics/molecular mechanics modeling of enzymatic processes: caveats and breakthroughs. Chemistry - a European Journal 22 (8) , pp. 2562-2581. 10.1002/chem.201503802

Quesne, Matthew, Faponle, A. S., Goldberg, D. P. and De visser, S. P. 2015. Catalytic function and mechanism of heme and nonheme iron(IV)–oxo complexes in nature. In: Swart, Marcel and Costas, Miquel eds. Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, Chichester: John Wiley & Sons, (10.1002/9781118898277.ch9)

Borowski, T., Quesne, Matthew and Szaleniec, M. 2015. QM and QM/MM methods compared: case studies on reaction mechanisms of metalloenzymes. Advances in Protein Chemistry and Structural Biology: Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, Advances in Protein Chemistry and Structural Biology, vol. 100. Amsterdam: Elsevier, pp. 187-224. (10.1016/bs.apcsb.2015.06.005)

Ji, L., Faponle, A. S, Quesne, Matthew, Sainna, Mala Alhaji, Zhang, J., Franke, A., Kumar, D., van Eldik, R., Liu, W. and De Visser, S. P 2015. Drug metabolism by cytochrome P450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation? Chemistry - a European Journal 21 (25) , pp. 9083-9092. 10.1002/chem.201501444

Hernandez-Ortega, A, Quesne, Matthew, Bui, S, Heyes, D.J, Steiner, R.A, Scrutton, N.S and De visser, S.P 2015. Catalytic mechanism of cofactor-free dioxygenases and how they circumvent spin-forbidden oxygenation of their substrates. Journal of the American Chemical Society 137 (23) , pp. 7474-7487. 10.1021/jacs.5b03836

Sahoo, D., Quesne, Matthew, De Visser, S. and Prasad Rath, S. 2015. Hydrogen-bonding interactions trigger a spin-flip in iron(III) porphyrin complexes. Angewandte Chemie -International Edition in English- 54 (16) , pp. 4796-4800. 10.1002/ang.201411399

Draksharapu, A., Angelone, D., Quesne, Matthew, Padameti, S..K., Gomez, L., Hague, R., Costas, M., Browne, W. and De Visser, S. P 2015. Identification and spectroscopic characterization of nonheme iron(III) hypochlorite intermediates. Angewandte Chemie -International Edition in English- 54 (14) , pp. 4357-4361. 10.1002/anie.201411995

Faponle, A. S, Quesne, Matthew, Sastri, C. V, Banse, F. and De visser, S. P 2015. Differences and comparisons of the properties and reactivities of iron(III)–hydroperoxo complexes with saturated coordination sphere. Chemistry - a European Journal 21 (3) , pp. 1221-1236. 10.1002/chem.201404918

Neu, H., Quesne, Matthew, Yang, T., Prokop-Prigge, K. A., Lancaster, K. A., Donohoe, J., DeBeer, S., De visser, S. P. and Goldberg, D. P. 2014. Dramatic influence of an anionic donor on the oxygen-atom transfer reactivity of an MnV–oxo complex. Chemistry - a European Journal 20 (45) , pp. 14584-14588. 10.1002/chem.201404349

Jastrzebski, R., Quesne, Matthew, Weckhuysen, B. M., De visser, S. P. and Bruijinicx, P. C. A. 2014. Experimental and computational evidence for the mechanism of intradiol catechol dioxygenation by non-heme iron(III) complexes. Chemistry - a European Journal 20 (48) , pp. 15686-15691. 10.1002/chem.201404988

Hernandez-Ortega, A, Quesne, Matthew, Bui, S, Heuts, D. P. H. M, Steiner, R. A, Heyes, D. J, De visser, S. P and Scrutton, N. S 2014. Origin of the proton-transfer step in the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine 2,4- dioxygenase: Effect of the basicity of an active site His residue. Journal of Biological Chemistry 289 (12) , pp. 8620-8632. 10.1074/jbc.M113.543033

De visser, S. P., Quesne, Matthew, Martin, B. and Comba, P. 2014. Computational modelling of oxygenation processes in enzymes and biomimetic model complexes. Chemical Communications- Royal Society of Chemistry 50 (3) , pp. 262-282. 10.1039/C3CC47148A

Quesne, Matthew, Latifi, R., Gonzalez, L. E., Kumar, D. and De visser, S. P. 2014. Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes. Chemistry - a European Journal 20 (2) , pp. 435-446. 10.1002/chem.201303282

Sahu, S., Quesne, Matthew, Davies, C. G., Durr, M., Ivanovic-Burmazovic, I., Siegler, M. A., Jameson, G. N. L., De visser, S. P. and Goldberg, D. P. 2014. Direct observation of a nonheme iron(IV)–oxo complex that mediates aromatic C–F hydroxylation. Journal of the American Chemical Society 136 (39) , pp. 13542-13545. 10.1021/ja507346t

Neu, H., Yang, T., Baglia, R. A., Yosca, T. H., Green, M. T., Quesne, Matthew, De visser, S. P. and Goldberg, D. P. 2014. Oxygen-atom transfer reactivity of axially ligated Mn(V)−oxo complexes: Evidence for enhanced electrophilic and nucleophilic pathways. Journal of the American Chemical Society 136 (39) , pp. 13845-13852. 10.1021/ja507177h

Sahu, S., Widger, L. R., Quesne, Matthew, De Visser, S. P., Matsumura, H., Moenne-Loccoz, P., Siegler, M. A. and Goldberg, D. P. 2013. Secondary coordination sphere influence on the reactivity of nonheme iron(II) complexes: an experimental and DFT approach. Journal of the American Chemical Society 135 (29) , pp. 10590-10593. 10.1021/ja402688t

De Visser, S. P., Porro, C. S., Quesne, Matthew, Mala, Alhaji and Munro, A. W. 2013. Overview on theoretical studies discriminating the two-oxidant versus two-state-reactivity models for substrate monoxygenation by cytochrome P450 enzymes. Current Topics in Medicinal Chemistry 13 (18) , pp. 2218-2232. 10.2174/15680266113136660155

Gonzalez, L. E., Quesne, Matthew, Kumar, D., Goldberg, D. P. and De visser, S. P. 2012. Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes. Organic & Biomolecular Chemistry 10 (28) , pp. 5401-5409. 10.1039/c2ob25406a

Quesne, Matthew and De visser, S. P. 2012. Regioselectivity of substrate hydroxylation versus halogenation by a nonheme iron(IV)-oxo complex: possibility of rearrangement pathways. Journal of Biological Inorganic Chemistry 17 (6) , pp. 841-852. 10.1007/s00775-012-0901-4

This list was generated on Tue Feb 25 04:15:16 2020 GMT.

Export as	Atom RSS 1.0 RSS 2.0