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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 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)

Active site cooperativity

Vivoli, Mirella, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1038/s41598-017-16421-2)

adenosylcobalamin (AdoCbl

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)

anionic polymers

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun ORCID: 0000-0003-0689-8440, Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1016/j.ijpharm.2012.11.048)

catalysis

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1098/rstb.2006.1865)

cationic drugs

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun ORCID: 0000-0003-0689-8440, Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1016/j.ijpharm.2012.11.048)

coenzyme B12)-dependent isomerase

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)

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)

Computational models

Vivoli, Mirella, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1038/s41598-017-16421-2)

d-ornithine 4

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)

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)

DHFR

Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1039/B611210B)

Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1021/ja061585l)

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)

dimer

Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1039/B611210B)

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)

drug-polymer interactions

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1021/mp500510m)

enzyme catalysis

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)

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)

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/anie.200805502)

enzyme kinetics

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 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 mechanisms

Vivoli, Mirella, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1038/s41598-017-16421-2)

enzyme models

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)

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)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1098/rstb.2006.1865)

enzymes isotope effects

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)

FAD binding

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1042/BSR20150144)

folding

Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1039/B611210B)

Fourier transform infrared (FTIR) spectroscopy

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)

Fukui indice

Vivoli, Mirella, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1038/s41598-017-16421-2)

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)

Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1021/ja061585l)

H-tunnelling

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)

homolytic rupture

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)

hot-melt extrusion (HME) technique

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun ORCID: 0000-0003-0689-8440, Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1016/j.ijpharm.2012.11.048)

hydride transfer

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)

hydride transfer reaction

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)

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)

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/anie.200805502)

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)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1098/rstb.2006.1865)

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)

hydrophobic effect

Ivanova, Ekaterina, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/prot.23224)

hydrostatic pressure

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)

hyperthermophile

Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1039/B611210B)

kinetic isotope effect

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)

kinetic isotope effects

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1098/rstb.2006.1865)

kinetics

Ivanova, Ekaterina, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/prot.23224)

MD simulations

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)

Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1039/B611210B)

Methanol intolerance

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun ORCID: 0000-0003-0689-8440 (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:https://doi.org/10.1080/08927022.2015.1059938)

miscibility

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1021/mp500510m)

mitochondria

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1042/BSR20150144)

molecular dynamics

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/anie.200805502)

Molecular dynamics simulation

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun ORCID: 0000-0003-0689-8440 (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:https://doi.org/10.1080/08927022.2015.1059938)

molecular mechanics

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)

molecular modelling

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1021/mp500510m)

morphinone reductase

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)

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)

multiple reactive configurations

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)

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

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)

primary kinetic isotope effect (KIE)

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)

promoting vibrations

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)

protein dynamics

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)

Allemann, Rudolf K., Evans, Rhiannon M., Tey, Lai-hock, Maglia, Giovanni, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1098/rstb.2006.1865)

protein folding

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1042/BSR20150144)

protein motions

Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1021/ja061585l)

Protein stability

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun ORCID: 0000-0003-0689-8440 (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:https://doi.org/10.1080/08927022.2015.1059938)

protein–protein interaction

Ivanova, Ekaterina, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/prot.23224)

QM/MM

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)

QSAR

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)

quantum chemistry

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/anie.200805502)

quantum mechanics

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1021/mp500510m)

quinones

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)

radical reactions

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)

Rational design

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun ORCID: 0000-0003-0689-8440 (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:https://doi.org/10.1080/08927022.2015.1059938)

reaction barrier

Hay, Sam, Pudney, Christopher R., McGrory, Tom A., Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/anie.200805502)

redox catalysis

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)

Rossmann domain

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)

secondary kinetic isotope effect

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)

simulation

Ivanova, Ekaterina, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/prot.23224)

solid dispersions

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1021/mp500510m)

Maniruzzaman, Mohammed, Morgan, David J., Mendham, Andrew P., Pang, Jiayun ORCID: 0000-0003-0689-8440, Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (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:https://doi.org/10.1016/j.ijpharm.2012.11.048)

stopped-flow

Ivanova, Ekaterina, Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1002/prot.23224)

sulphydryl oxidase

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1042/BSR20150144)

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

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)

Thermomyces lanuginosus lipase

Tong, Xiaoxue, Busk, Peter Kamp, Lange, Lene and Pang, Jiayun ORCID: 0000-0003-0689-8440 (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:https://doi.org/10.1080/08927022.2015.1059938)

tryptophan residue

Wang, Qi, Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1042/BSR20150144)

TTQ cofactor

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)

tunnelling

Pang, Jiayun ORCID: 0000-0003-0689-8440, 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:https://doi.org/10.1021/ja061585l)

zinc-dependent enzymes

Vivoli, Mirella, Pang, Jiayun ORCID: 0000-0003-0689-8440 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:https://doi.org/10.1038/s41598-017-16421-2)

This list was generated on Mon Jun 14 12:40:56 2021 UTC.