Items where Author is "Scrutton, Nigel S."

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5-aminomutase (OAM) activation of Co-C bond adenosylcobalamin (AdoCbl coenzyme B12)-dependent isomerase cofactor B12 d-ornithine 4 density functional calculations dihydrofolate reductase domain conformational changes donor-acceptor distance enzyme catalysis enzyme kinetics enzyme mechanism enzyme models enzymes enzymes isotope effects Fourier transform infrared (FTIR) spectroscopy H transfer H-tunnelling homolytic rupture hydride transfer hydride transfer reaction hydrogen transfer hydrogen tunneling hydrostatic pressure kinetic isotope effect MD simulations molecular mechanics morphinone reductase multiple reactive configurations ONIOM(DFT:MM) PETNR primary kinetic isotope effect (KIE) promoting vibrations protein dynamics QM/MM QSAR quinones radical reactions redox catalysis Rossmann domain secondary kinetic isotope effect targeted MD simulations temperature-dependence TTQ cofactor

Number of items: 49.

5-aminomutase (OAM)

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co–C bond in the B₁₂-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

activation of Co-C bond

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

adenosylcobalamin (AdoCbl

coenzyme B12)-dependent isomerase

cofactor B12

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

d-ornithine 4

density functional calculations

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Scrutton, Nigel S. and Sutcliffe, Michael J. (2014) Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase. Chemistry - A European Journal, 20 (36). pp. 11390-11401. ISSN 0947-6539 (Print), 1521-3765 (Online) (doi:https://doi.org/10.1002/chem.201402759)

dihydrofolate reductase

Hay, Sam, Pang, Jiayun ORCID: 0000-0003-0689-8440 , Monaghan, Phillip J., Wang, Xi, Evans, Rhiannon M., Sutcliffe, Michael J., Allemann, Rudolf K. and Scrutton, Nigel S. (2008) Secondary kinetic isotope effects as probes of environmentally-coupled enzymatic hydrogen tunneling reactions. ChemPhysChem, 9 (11). pp. 1536-1539. ISSN 1439-4235 (Print), 1439-7641 (Online) (doi:https://doi.org/10.1002/cphc.200800291)

domain conformational changes

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

donor-acceptor distance

Pudney, Christopher R., McGrory, Tom, Lafite, Pierre, Pang, Jiayun ORCID: 0000-0003-0689-8440 , Hay, Sam, Leys, David, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Parallel pathways and free-energy landscapes for enzymatic hydride transfer probed by hydrostatic pressure. ChemBioChem, 10 (8). pp. 1379-1384. ISSN 1439-4227 (Print), 1439-7633 (Online) (doi:https://doi.org/10.1002/cbic.200900071)

enzyme catalysis

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun ORCID: 0000-0003-0689-8440 , Rigby, Stephen E.J. and Scrutton, Nigel S. (2011) Reaction of vascular adhesion protein-1 (VAP-1) with primary amines: mechanistic insights from isotope effects and quantitative structure-activity relationships. The Journal of Biological Chemistry, 286 (34). pp. 29584-93. ISSN 0021-9258 (Print), 1083-351X (Online) (doi:https://doi.org/10.1074/jbc.M111.232850)

enzyme kinetics

enzyme mechanism

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun ORCID: 0000-0003-0689-8440 , Leys, David, Sutcliffe, Michael J. and Scrutton, Nigel S. (2008) Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunnelling in enzyme systems is revealed through combined experimental studies and biomolecular simulation. Biochemical Society Transactions, 36 (1). pp. 16-21. ISSN 0300-5127 (Print), 1470-8752 (Online) (doi:https://doi.org/10.1042/BST0360016)

enzyme models

enzymes

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Scrutton, Nigel S., de Visser, Sam P. and Sutcliffe, Michael J. (2009) Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach. The Journal of Physical Chemistry A, 114 (2). pp. 1212-1217. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp910161k)

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Hay, Sam, Scrutton, Nigel S. and Sutcliffe, Michael J. (2008) Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase. Journal of the American Chemical Society, 130 (22). pp. 7092-7097. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja800471f)

enzymes isotope effects

Fourier transform infrared (FTIR) spectroscopy

H transfer

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Scrutton, Nigel S., de Visser, Sam P. and Sutcliffe, Michael J. (2010) New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study. ChemComm, 46 (18). pp. 3104-3106. ISSN 1359-7345 (Print), 1364-548X (Online) (doi:https://doi.org/10.1039/C003107K)

H-tunnelling

homolytic rupture

hydride transfer

hydride transfer reaction

hydrogen transfer

Pudney, Christopher R., Hay, Sam, Levy, Colin, Pang, Jiayun ORCID: 0000-0003-0689-8440 , Sutcliffe, Michael J., Leys, David and Scrutton, Nigel S. (2009) Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction. Journal of the American Chemical Society, 131 (47). pp. 17072-17073. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja908469m)

hydrogen tunneling

Pudney, Christopher R., Hay, Sam, Pang, Jiayun ORCID: 0000-0003-0689-8440 , Costello, Claire, Leys, David, Sutcliffe, Michael J. and Scrutton, Nigel S. (2007) Mutagenesis of morphinone reductase induces multiple reactive configurations and identifies potential ambiguity in kinetic analysis of enzyme tunneling mechanisms. Journal of the American Chemical Society, 129 (45). pp. 13949-13956. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja074463h)

hydrostatic pressure

kinetic isotope effect

MD simulations

molecular mechanics

morphinone reductase

multiple reactive configurations

ONIOM(DFT:MM)

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

PETNR

primary kinetic isotope effect (KIE)

promoting vibrations

protein dynamics

QM/MM

QSAR

quinones

radical reactions

redox catalysis

Rossmann domain

secondary kinetic isotope effect

targeted MD simulations

Pang, Jiayun ORCID: 0000-0003-0689-8440 , Li, Xin, Morokuma, Keiji, Scrutton, Nigel S. and Sutcliffe, Michael J. (2011) Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study. Journal of the American Chemical Society, 134 (4). pp. 2367-2377. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja210417k)

temperature-dependence

TTQ cofactor

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