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Items where Author is "Pang, Jiayun"

Items where Author is "Pang, Jiayun"

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5-aminomutase (OAM) activation of Co-C bond Active site cooperativity adenosylcobalamin (AdoCbl anionic polymers catalysis cationic drugs coenzyme B12)-dependent isomerase cofactor B12 Computational models d-ornithine 4 density functional calculations DHFR dihydrofolate reductase dimer domain conformational changes donor-acceptor distance drug-polymer interactions enzyme catalysis enzyme kinetics enzyme mechanism Enzyme mechanisms enzyme models enzymes enzymes isotope effects FAD binding folding Fourier transform infrared (FTIR) spectroscopy Fukui indice H transfer H-tunnelling homolytic rupture hot-melt extrusion (HME) technique hydride transfer hydride transfer reaction hydrogen transfer hydrogen tunneling hydrophobic effect hydrostatic pressure hyperthermophile kinetic isotope effect kinetic isotope effects kinetics MD simulations Methanol intolerance miscibility mitochondria molecular dynamics Molecular dynamics simulation molecular mechanics molecular modelling morphinone reductase multiple reactive configurations ONIOM(DFT:MM) PETNR primary kinetic isotope effect (KIE) promoting vibrations protein dynamics protein folding protein motions Protein stability protein–protein interaction QM/MM QSAR quantum chemistry quantum mechanics quinones radical reactions Rational design reaction barrier redox catalysis Rossmann domain secondary kinetic isotope effect simulation solid dispersions stopped-flow sulphydryl oxidase targeted MD simulations temperature-dependence Thermomyces lanuginosus lipase tryptophan residue TTQ cofactor tunnelling zinc-dependent enzymes
Number of items: 97.

5-aminomutase (OAM)

Pang, Jiayun, 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:10.1021/ja210417k)

activation of Co-C bond

Pang, Jiayun, 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:10.1021/ja210417k)

Active site cooperativity

Vivoli, Mirella, Pang, Jiayun and Harmer, Nicholas J. (2017) A half-site multimeric enzyme achieves its cooperativity without conformational changes. Scientific Reports, 7 (1):16529. ISSN 2045-2322 (Print), 2045-2322 (Online) (doi:10.1038/s41598-017-16421-2)

adenosylcobalamin (AdoCbl

Pang, Jiayun, 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:10.1021/ja210417k)

anionic polymers

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun, Snowden, Martin J. and Douroumis, Dennis (2012) Drug–polymer intermolecular interactions in hot-melt extruded solid dispersions. International Journal of Pharmaceutics, 443 (1-2). pp. 199-208. ISSN 0378-5173 (doi:10.1016/j.ijpharm.2012.11.048)

catalysis

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun, Rodriguez, Robert, Shrimpton, Paul J. and Swanwick, Richard S. (2006) Protein motions during catalysis by dihydrofolate reductases. Philosophical Transactions of the Royal Society B: Biological Sciences, 361 (1472). pp. 1317-1321. ISSN 0962-8436 (Print), 1471-2970 (Online) (doi:10.1098/rstb.2006.1865)

cationic drugs

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun, Snowden, Martin J. and Douroumis, Dennis (2012) Drug–polymer intermolecular interactions in hot-melt extruded solid dispersions. International Journal of Pharmaceutics, 443 (1-2). pp. 199-208. ISSN 0378-5173 (doi:10.1016/j.ijpharm.2012.11.048)

coenzyme B12)-dependent isomerase

Pang, Jiayun, 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:10.1021/ja210417k)

cofactor B12

Pang, Jiayun, 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:10.1021/ja210417k)

Computational models

Vivoli, Mirella, Pang, Jiayun and Harmer, Nicholas J. (2017) A half-site multimeric enzyme achieves its cooperativity without conformational changes. Scientific Reports, 7 (1):16529. ISSN 2045-2322 (Print), 2045-2322 (Online) (doi:10.1038/s41598-017-16421-2)

d-ornithine 4

Pang, Jiayun, 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:10.1021/ja210417k)

density functional calculations

Pang, Jiayun, 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:10.1002/chem.201402759)

DHFR

Pang, Jiayun and Allemann, Rudolf K. (2006) Molecular dynamics simulation of thermal unfolding of Thermatoga maritima DHFR. Physical Chemistry Chemical Physics (PCCP), 9 (6). pp. 711-718. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/B611210B)

Pang, Jiayun, Pu, Jingzhi, Gao, Jiali, Truhlar, Donald G. and Allemann, Rudolf K. (2006) Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society, 128 (24). pp. 8015-8023. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja061585l)

dihydrofolate reductase

Hay, Sam, Pang, Jiayun, 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:10.1002/cphc.200800291)

dimer

Pang, Jiayun and Allemann, Rudolf K. (2006) Molecular dynamics simulation of thermal unfolding of Thermatoga maritima DHFR. Physical Chemistry Chemical Physics (PCCP), 9 (6). pp. 711-718. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/B611210B)

domain conformational changes

Pang, Jiayun, 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:10.1021/ja210417k)

donor-acceptor distance

Pudney, Christopher R., McGrory, Tom, Lafite, Pierre, Pang, Jiayun, 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:10.1002/cbic.200900071)

drug-polymer interactions

Maniruzzaman, Mohammed, Pang, Jiayun, Morgan, David J. and Douroumis, Dennis (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:10.1021/mp500510m)

enzyme catalysis

Pang, Jiayun, 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:10.1002/chem.201402759)

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun, 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:10.1074/jbc.M111.232850)

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angewandte Chemie International Edition, 48 (8). pp. 1452-1454. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:10.1002/anie.200805502)

enzyme kinetics

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun, 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:10.1074/jbc.M111.232850)

enzyme mechanism

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

Enzyme mechanisms

Vivoli, Mirella, Pang, Jiayun and Harmer, Nicholas J. (2017) A half-site multimeric enzyme achieves its cooperativity without conformational changes. Scientific Reports, 7 (1):16529. ISSN 2045-2322 (Print), 2045-2322 (Online) (doi:10.1038/s41598-017-16421-2)

enzyme models

Pang, Jiayun, 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:10.1002/chem.201402759)

enzymes

Pang, Jiayun, 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:10.1021/jp910161k)

Pang, Jiayun, 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:10.1021/ja800471f)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun, Rodriguez, Robert, Shrimpton, Paul J. and Swanwick, Richard S. (2006) Protein motions during catalysis by dihydrofolate reductases. Philosophical Transactions of the Royal Society B: Biological Sciences, 361 (1472). pp. 1317-1321. ISSN 0962-8436 (Print), 1471-2970 (Online) (doi:10.1098/rstb.2006.1865)

enzymes isotope effects

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun, 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:10.1074/jbc.M111.232850)

FAD binding

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun and Lu, Hui (2015) Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Bioscience Reports, 35 (4):e00244. ISSN 0144-8463 (Print), 1573-4935 (Online) (doi:10.1042/BSR20150144)

folding

Pang, Jiayun and Allemann, Rudolf K. (2006) Molecular dynamics simulation of thermal unfolding of Thermatoga maritima DHFR. Physical Chemistry Chemical Physics (PCCP), 9 (6). pp. 711-718. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/B611210B)

Fourier transform infrared (FTIR) spectroscopy

Pang, Jiayun, 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:10.1021/jp910161k)

Fukui indice

Vivoli, Mirella, Pang, Jiayun and Harmer, Nicholas J. (2017) A half-site multimeric enzyme achieves its cooperativity without conformational changes. Scientific Reports, 7 (1):16529. ISSN 2045-2322 (Print), 2045-2322 (Online) (doi:10.1038/s41598-017-16421-2)

H transfer

Pang, Jiayun, 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:10.1039/C003107K)

Pang, Jiayun, Pu, Jingzhi, Gao, Jiali, Truhlar, Donald G. and Allemann, Rudolf K. (2006) Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society, 128 (24). pp. 8015-8023. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja061585l)

H-tunnelling

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

homolytic rupture

Pang, Jiayun, 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:10.1021/ja210417k)

hot-melt extrusion (HME) technique

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun, Snowden, Martin J. and Douroumis, Dennis (2012) Drug–polymer intermolecular interactions in hot-melt extruded solid dispersions. International Journal of Pharmaceutics, 443 (1-2). pp. 199-208. ISSN 0378-5173 (doi:10.1016/j.ijpharm.2012.11.048)

hydride transfer

Pudney, Christopher R., McGrory, Tom, Lafite, Pierre, Pang, Jiayun, 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:10.1002/cbic.200900071)

hydride transfer reaction

Pang, Jiayun, 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:10.1021/ja800471f)

hydrogen transfer

Pudney, Christopher R., Hay, Sam, Levy, Colin, Pang, Jiayun, 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:10.1021/ja908469m)

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angewandte Chemie International Edition, 48 (8). pp. 1452-1454. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:10.1002/anie.200805502)

Hay, Sam, Pang, Jiayun, 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:10.1002/cphc.200800291)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun, Rodriguez, Robert, Shrimpton, Paul J. and Swanwick, Richard S. (2006) Protein motions during catalysis by dihydrofolate reductases. Philosophical Transactions of the Royal Society B: Biological Sciences, 361 (1472). pp. 1317-1321. ISSN 0962-8436 (Print), 1471-2970 (Online) (doi:10.1098/rstb.2006.1865)

hydrogen tunneling

Pudney, Christopher R., Hay, Sam, Pang, Jiayun, 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:10.1021/ja074463h)

hydrophobic effect

Ivanova, Ekaterina, Pang, Jiayun, Jowitt, Thomas A., Yan, Guanhua, Warwicker, Jim, Sutcliffe, Michael J. and Lu, Hui (2011) Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9–Tim10 complex. Proteins: Structure, Function, and Bioinformatics, 80 (2). pp. 602-615. ISSN 0887-3585 (Print), 1097-0134 (Online) (doi:10.1002/prot.23224)

hydrostatic pressure

Pudney, Christopher R., McGrory, Tom, Lafite, Pierre, Pang, Jiayun, 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:10.1002/cbic.200900071)

hyperthermophile

Pang, Jiayun and Allemann, Rudolf K. (2006) Molecular dynamics simulation of thermal unfolding of Thermatoga maritima DHFR. Physical Chemistry Chemical Physics (PCCP), 9 (6). pp. 711-718. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/B611210B)

kinetic isotope effect

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

kinetic isotope effects

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun, Rodriguez, Robert, Shrimpton, Paul J. and Swanwick, Richard S. (2006) Protein motions during catalysis by dihydrofolate reductases. Philosophical Transactions of the Royal Society B: Biological Sciences, 361 (1472). pp. 1317-1321. ISSN 0962-8436 (Print), 1471-2970 (Online) (doi:10.1098/rstb.2006.1865)

kinetics

Ivanova, Ekaterina, Pang, Jiayun, Jowitt, Thomas A., Yan, Guanhua, Warwicker, Jim, Sutcliffe, Michael J. and Lu, Hui (2011) Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9–Tim10 complex. Proteins: Structure, Function, and Bioinformatics, 80 (2). pp. 602-615. ISSN 0887-3585 (Print), 1097-0134 (Online) (doi:10.1002/prot.23224)

MD simulations

Pudney, Christopher R., McGrory, Tom, Lafite, Pierre, Pang, Jiayun, 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:10.1002/cbic.200900071)

Pang, Jiayun and Allemann, Rudolf K. (2006) Molecular dynamics simulation of thermal unfolding of Thermatoga maritima DHFR. Physical Chemistry Chemical Physics (PCCP), 9 (6). pp. 711-718. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:10.1039/B611210B)

Methanol intolerance

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun (2016) New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Molecular Simulation, 42 (5). pp. 434-445. ISSN 0892-7022 (Print), 1029-0435 (Online) (doi:10.1080/08927022.2015.1059938)

miscibility

Maniruzzaman, Mohammed, Pang, Jiayun, Morgan, David J. and Douroumis, Dennis (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:10.1021/mp500510m)

mitochondria

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun and Lu, Hui (2015) Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Bioscience Reports, 35 (4):e00244. ISSN 0144-8463 (Print), 1573-4935 (Online) (doi:10.1042/BSR20150144)

molecular dynamics

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angewandte Chemie International Edition, 48 (8). pp. 1452-1454. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:10.1002/anie.200805502)

Molecular dynamics simulation

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun (2016) New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Molecular Simulation, 42 (5). pp. 434-445. ISSN 0892-7022 (Print), 1029-0435 (Online) (doi:10.1080/08927022.2015.1059938)

molecular mechanics

Pang, Jiayun, 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:10.1002/chem.201402759)

molecular modelling

Maniruzzaman, Mohammed, Pang, Jiayun, Morgan, David J. and Douroumis, Dennis (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:10.1021/mp500510m)

morphinone reductase

Pang, Jiayun, 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:10.1021/ja800471f)

Pudney, Christopher R., Hay, Sam, Pang, Jiayun, 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:10.1021/ja074463h)

multiple reactive configurations

Pudney, Christopher R., Hay, Sam, Pang, Jiayun, 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:10.1021/ja074463h)

ONIOM(DFT:MM)

Pang, Jiayun, 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:10.1021/ja210417k)

PETNR

Pudney, Christopher R., Hay, Sam, Levy, Colin, Pang, Jiayun, 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:10.1021/ja908469m)

primary kinetic isotope effect (KIE)

Pang, Jiayun, 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:10.1021/ja800471f)

promoting vibrations

Pudney, Christopher R., Hay, Sam, Levy, Colin, Pang, Jiayun, 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:10.1021/ja908469m)

protein dynamics

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun, Rodriguez, Robert, Shrimpton, Paul J. and Swanwick, Richard S. (2006) Protein motions during catalysis by dihydrofolate reductases. Philosophical Transactions of the Royal Society B: Biological Sciences, 361 (1472). pp. 1317-1321. ISSN 0962-8436 (Print), 1471-2970 (Online) (doi:10.1098/rstb.2006.1865)

protein folding

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun and Lu, Hui (2015) Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Bioscience Reports, 35 (4):e00244. ISSN 0144-8463 (Print), 1573-4935 (Online) (doi:10.1042/BSR20150144)

protein motions

Pang, Jiayun, Pu, Jingzhi, Gao, Jiali, Truhlar, Donald G. and Allemann, Rudolf K. (2006) Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society, 128 (24). pp. 8015-8023. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja061585l)

Protein stability

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun (2016) New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Molecular Simulation, 42 (5). pp. 434-445. ISSN 0892-7022 (Print), 1029-0435 (Online) (doi:10.1080/08927022.2015.1059938)

protein–protein interaction

Ivanova, Ekaterina, Pang, Jiayun, Jowitt, Thomas A., Yan, Guanhua, Warwicker, Jim, Sutcliffe, Michael J. and Lu, Hui (2011) Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9–Tim10 complex. Proteins: Structure, Function, and Bioinformatics, 80 (2). pp. 602-615. ISSN 0887-3585 (Print), 1097-0134 (Online) (doi:10.1002/prot.23224)

QM/MM

Pang, Jiayun, 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:10.1039/C003107K)

QSAR

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun, 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:10.1074/jbc.M111.232850)

quantum chemistry

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angewandte Chemie International Edition, 48 (8). pp. 1452-1454. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:10.1002/anie.200805502)

quantum mechanics

Maniruzzaman, Mohammed, Pang, Jiayun, Morgan, David J. and Douroumis, Dennis (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:10.1021/mp500510m)

quinones

Heuts, Dominic P.H.M., Gummadova, Jennet O., Pang, Jiayun, 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:10.1074/jbc.M111.232850)

radical reactions

Pang, Jiayun, 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:10.1002/chem.201402759)

Rational design

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun (2016) New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Molecular Simulation, 42 (5). pp. 434-445. ISSN 0892-7022 (Print), 1029-0435 (Online) (doi:10.1080/08927022.2015.1059938)

reaction barrier

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun, Sutcliffe, Michael J. and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angewandte Chemie International Edition, 48 (8). pp. 1452-1454. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:10.1002/anie.200805502)

redox catalysis

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

Rossmann domain

Pang, Jiayun, 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:10.1021/ja210417k)

secondary kinetic isotope effect

Hay, Sam, Pang, Jiayun, 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:10.1002/cphc.200800291)

simulation

Ivanova, Ekaterina, Pang, Jiayun, Jowitt, Thomas A., Yan, Guanhua, Warwicker, Jim, Sutcliffe, Michael J. and Lu, Hui (2011) Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9–Tim10 complex. Proteins: Structure, Function, and Bioinformatics, 80 (2). pp. 602-615. ISSN 0887-3585 (Print), 1097-0134 (Online) (doi:10.1002/prot.23224)

solid dispersions

Maniruzzaman, Mohammed, Pang, Jiayun, Morgan, David J. and Douroumis, Dennis (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:10.1021/mp500510m)

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun, Snowden, Martin J. and Douroumis, Dennis (2012) Drug–polymer intermolecular interactions in hot-melt extruded solid dispersions. International Journal of Pharmaceutics, 443 (1-2). pp. 199-208. ISSN 0378-5173 (doi:10.1016/j.ijpharm.2012.11.048)

stopped-flow

Ivanova, Ekaterina, Pang, Jiayun, Jowitt, Thomas A., Yan, Guanhua, Warwicker, Jim, Sutcliffe, Michael J. and Lu, Hui (2011) Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9–Tim10 complex. Proteins: Structure, Function, and Bioinformatics, 80 (2). pp. 602-615. ISSN 0887-3585 (Print), 1097-0134 (Online) (doi:10.1002/prot.23224)

sulphydryl oxidase

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun and Lu, Hui (2015) Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Bioscience Reports, 35 (4):e00244. ISSN 0144-8463 (Print), 1573-4935 (Online) (doi:10.1042/BSR20150144)

targeted MD simulations

Pang, Jiayun, 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:10.1021/ja210417k)

temperature-dependence

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, 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:10.1042/BST0360016)

Thermomyces lanuginosus lipase

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun (2016) New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Molecular Simulation, 42 (5). pp. 434-445. ISSN 0892-7022 (Print), 1029-0435 (Online) (doi:10.1080/08927022.2015.1059938)

tryptophan residue

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun and Lu, Hui (2015) Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Bioscience Reports, 35 (4):e00244. ISSN 0144-8463 (Print), 1573-4935 (Online) (doi:10.1042/BSR20150144)

TTQ cofactor

Pang, Jiayun, 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:10.1039/C003107K)

tunnelling

Pang, Jiayun, Pu, Jingzhi, Gao, Jiali, Truhlar, Donald G. and Allemann, Rudolf K. (2006) Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society, 128 (24). pp. 8015-8023. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja061585l)

zinc-dependent enzymes

Vivoli, Mirella, Pang, Jiayun and Harmer, Nicholas J. (2017) A half-site multimeric enzyme achieves its cooperativity without conformational changes. Scientific Reports, 7 (1):16529. ISSN 2045-2322 (Print), 2045-2322 (Online) (doi:10.1038/s41598-017-16421-2)

This list was generated on Thu May 24 05:27:40 2018 BST.