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)

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)

agent decontamination

Fallis, Ian A., Griffiths, Peter C., Cosgrove, Terence, Dreiss, Cecile A., Govan, Norman, Heenan, Richard K., Holden, Ian, Jenkins, Robert L., Mitchell, Stephen J., Notman, Stuart, Platts, Jamie A., Riches, James and Tatchell, Thomas (2009) Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination. Journal of the American Chemical Society, 131 (28). pp. 9746-9755. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja901872y)

chemical warfare

Fallis, Ian A., Griffiths, Peter C., Cosgrove, Terence, Dreiss, Cecile A., Govan, Norman, Heenan, Richard K., Holden, Ian, Jenkins, Robert L., Mitchell, Stephen J., Notman, Stuart, Platts, Jamie A., Riches, James and Tatchell, Thomas (2009) Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination. Journal of the American Chemical Society, 131 (28). pp. 9746-9755. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja901872y)

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)

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)

DHFR

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)

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)

enzymes

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)

H transfer

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)

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)

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)

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)

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 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)

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)

sulfur mustard (HD)

Fallis, Ian A., Griffiths, Peter C., Cosgrove, Terence, Dreiss, Cecile A., Govan, Norman, Heenan, Richard K., Holden, Ian, Jenkins, Robert L., Mitchell, Stephen J., Notman, Stuart, Platts, Jamie A., Riches, James and Tatchell, Thomas (2009) Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination. Journal of the American Chemical Society, 131 (28). pp. 9746-9755. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja901872y)

Surface modification

Sheridan, Matthew V., Lam, Kevin and Geiger, William E. (2013) An anodic method for covalent attachment of molecules to electrodes through an ethynyl linkage. Journal of the American Chemical Society, 135 (8). pp. 2939-2942. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:10.1021/ja312405h)

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)

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)