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Number of items: 71.

5-aminomutase (OAM)

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

activation of Co-C bond

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

adenosylcobalamin (AdoCbl

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)

agent decontamination

Fallis, Ian A., Griffiths, Peter C. ORCID: 0000-0002-6686-1271, 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:https://doi.org/10.1021/ja901872y)

alkyne hydration

Grotjahn, Douglas B., Kragulj, Elijah J., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549, Miranda-Soto, Valentin, Lev, Daniel A. and Cooksy, Andrew L. (2008) Finding the proton in a key intermediate of anti-Markovnikov alkyne hydration by a bifunctional catalyst. Journal of the American Chemical Society, 130 (33). pp. 10860-10861. ISSN 0002-7863 (doi:https://doi.org/10.1021/ja803106z)

anti-Markovnikov

Grotjahn, Douglas B., Kragulj, Elijah J., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549, Miranda-Soto, Valentin, Lev, Daniel A. and Cooksy, Andrew L. (2008) Finding the proton in a key intermediate of anti-Markovnikov alkyne hydration by a bifunctional catalyst. Journal of the American Chemical Society, 130 (33). pp. 10860-10861. ISSN 0002-7863 (doi:https://doi.org/10.1021/ja803106z)

aromatic compounds

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S., Cheruku, P., Amirkhanov, N. V., Foldesi, A. and Chattopadhyaya, J. (2003) Cross-modulation of the pKa of nucleobases in a single-stranded hexameric-RNA due to tandem electrostatic nearest-neighbor interactions. Journal of the American Chemical Society, 125 (33). pp. 9948-9961. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja034651h)

Acharya, S. ORCID: 0000-0003-2521-9968, Acharya, P. ORCID: 0000-0003-2521-9968, Foldesi, A. and Chattopadhyaya, J. (2002) Cross-modulation of physicochemical character of aglycones in dinucleoside (3′→5′) monophosphates by the nearest neighbor interaction in the stacked state. Journal of the American Chemical Society, 124 (46). pp. 13722-13730. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja026831h)

bifunctional catalyst

Grotjahn, Douglas B., Kragulj, Elijah J., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549, Miranda-Soto, Valentin, Lev, Daniel A. and Cooksy, Andrew L. (2008) Finding the proton in a key intermediate of anti-Markovnikov alkyne hydration by a bifunctional catalyst. Journal of the American Chemical Society, 130 (33). pp. 10860-10861. ISSN 0002-7863 (doi:https://doi.org/10.1021/ja803106z)

chemical warfare

Fallis, Ian A., Griffiths, Peter C. ORCID: 0000-0002-6686-1271, 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:https://doi.org/10.1021/ja901872y)

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)

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)

DEER

Gil-Ramírez, Guzmán ORCID: 0000-0001-7945-2533, Shah, Anokhi, El Mkami, Hassane, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Briggs, G. Andrew D., Morton, John J. L., Anderson, Harry L. ORCID: 0000-0002-1801-8132 and Lovett, Janet E. ORCID: 0000-0002-3561-450X (2018) Distance measurement of a noncovalently bound Y@C82 pair with double electron electron resonance spectroscopy. Journal of the American Chemical Society, 140 (24). pp. 7420-7424. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.8b03889)

DHFR

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)

dipola coupling

Zhou, Shen, Yamamoto, Masanori, Briggs, G. Andrew D., Imahori, Hiroshi and Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 (2016) Probing the dipolar coupling in a heterospin endohedral fullerene–phthalocyanine dyad. Journal of the American Chemical Society, 138 (4). pp. 1313-1319. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.5b11641)

distance measurement

Gil-Ramírez, Guzmán ORCID: 0000-0001-7945-2533, Shah, Anokhi, El Mkami, Hassane, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Briggs, G. Andrew D., Morton, John J. L., Anderson, Harry L. ORCID: 0000-0002-1801-8132 and Lovett, Janet E. ORCID: 0000-0002-3561-450X (2018) Distance measurement of a noncovalently bound Y@C82 pair with double electron electron resonance spectroscopy. Journal of the American Chemical Society, 140 (24). pp. 7420-7424. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.8b03889)

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)

electrostatics

Acharya, Sandipta ORCID: 0000-0003-2521-9968, Barman, Jharna, Cheruku, Pradeep, Chatterjee, Subhrangsu, Acharya, Parag ORCID: 0000-0003-2521-9968, Isaksson, Johan and Chattopadhyaya, Jyoti (2004) Significant pKa perturbation of nucleobases is an intrinsic property of the sequence context in DNA and RNA. Journal of the American Chemical Society, 126 (28). pp. 8674-8681. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja048484c)

endohedral fullerenes

Zhou, Shen, Yamamoto, Masanori, Briggs, G. Andrew D., Imahori, Hiroshi and Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 (2016) Probing the dipolar coupling in a heterospin endohedral fullerene–phthalocyanine dyad. Journal of the American Chemical Society, 138 (4). pp. 1313-1319. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.5b11641)

enzymes

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)

free energy

Acharya, Parag ORCID: 0000-0003-2521-9968, Cheruku, Pradeep, Chatterjee, Subhrangshu and Chattopadhyaya, Jyoti (2004) Measurement of nucleobase pKa values in model mononucleotides shows RNA-RNA duplexes to be more stable than DNA-DNA duplexes. Journal of the American Chemical Society, 126 (9). pp. 2862-2869. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja0386546)

fullerenes

Barendt, Timothy A., Myers, William K., Cornes, Stuart P., Lebedeva, Maria A., Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Marques, Igor, Félix, Vitor and Beer, Paul D. (2019) The green box: An electronically versatile perylene diimide macrocyclic host for fullerenes. Journal of the American Chemical Society, 142 (1). pp. 349-364. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.9b10929)

Barendt, Timothy A. ORCID: 0000-0002-9806-4381, Rašović, Ilija ORCID: 0000-0001-9466-6281, Lebedeva, Maria A. ORCID: 0000-0002-3543-6416, Farrow, George A., Auty, Alexander, Chekulaev, Dimitri, Sazanovich, Igor V., Weinstein, Julia A. ORCID: 0000-0001-6883-072X, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 and Beer, Paul D. ORCID: 0000-0003-0810-9716 (2018) Anion-mediated photophysical behavior in a C60 fullerene [3]rotaxane shuttle. Journal of the American Chemical Society, 140 (5). pp. 1924-1936. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b12819)

Friedl, Jochen, Lebedeva, Maria A., Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Stimming, Ulrich and Chamberlain, Thomas W. ORCID: 0000-0001-8100-6452 (2017) All-fullerene-based cells for nonaqueous redox flow batteries. Journal of the American Chemical Society, 140 (1). pp. 401-405. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b11041)

Leary, Edmund ORCID: 0000-0001-7541-5997, Roche, Cécile, Jiang, Hua-Wei, Grace, Iain, González, M. Teresa, Rubio-Bollinger, Gabino, Romero-Muñiz, Carlos ORCID: 0000-0001-6902-1553, Xiong, Yaoyao ORCID: 0000-0002-3741-7454, Al-Galiby, Qusiy, Noori, Mohammed, Lebedeva, Maria A. ORCID: 0000-0002-3543-6416, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Agrait, Nicolás, Hodgson, Andrew, Higgins, Simon J., Lambert, Colin J. ORCID: 0000-0003-2332-9610, Anderson, Harry L. ORCID: 0000-0002-1801-8132 and Nichols, Richard J. ORCID: 0000-0002-1446-8275 (2017) Detecting mechanochemical atropisomerization within an STM break junction. Journal of the American Chemical Society, 140 (2). pp. 710-718. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b10542)

genetics

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S. and Foldesi, A. (2003) Tandem electrostatic effect from the first to the third aglycon in the trimeric RNA owing to the nearest-neighbor interaction. Journal of the American Chemical Society, 125 (8). pp. 2094-2100. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja028277h)

Acharya, Parag ORCID: 0000-0003-2521-9968, Cheruku, Pradeep, Chatterjee, Subhrangshu and Chattopadhyaya, Jyoti (2004) Measurement of nucleobase pKa values in model mononucleotides shows RNA-RNA duplexes to be more stable than DNA-DNA duplexes. Journal of the American Chemical Society, 126 (9). pp. 2862-2869. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja0386546)

Acharya, Sandipta ORCID: 0000-0003-2521-9968, Barman, Jharna, Cheruku, Pradeep, Chatterjee, Subhrangsu, Acharya, Parag ORCID: 0000-0003-2521-9968, Isaksson, Johan and Chattopadhyaya, Jyoti (2004) Significant pKa perturbation of nucleobases is an intrinsic property of the sequence context in DNA and RNA. Journal of the American Chemical Society, 126 (28). pp. 8674-8681. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja048484c)

H transfer

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)

heterospin

Zhou, Shen, Yamamoto, Masanori, Briggs, G. Andrew D., Imahori, Hiroshi and Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 (2016) Probing the dipolar coupling in a heterospin endohedral fullerene–phthalocyanine dyad. Journal of the American Chemical Society, 138 (4). pp. 1313-1319. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.5b11641)

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)

hosts

Barendt, Timothy A., Myers, William K., Cornes, Stuart P., Lebedeva, Maria A., Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Marques, Igor, Félix, Vitor and Beer, Paul D. (2019) The green box: An electronically versatile perylene diimide macrocyclic host for fullerenes. Journal of the American Chemical Society, 142 (1). pp. 349-364. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.9b10929)

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)

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)

Macrocycles

Barendt, Timothy A., Myers, William K., Cornes, Stuart P., Lebedeva, Maria A., Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Marques, Igor, Félix, Vitor and Beer, Paul D. (2019) The green box: An electronically versatile perylene diimide macrocyclic host for fullerenes. Journal of the American Chemical Society, 142 (1). pp. 349-364. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.9b10929)

metallofullerenes

Gil-Ramírez, Guzmán ORCID: 0000-0001-7945-2533, Shah, Anokhi, El Mkami, Hassane, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Briggs, G. Andrew D., Morton, John J. L., Anderson, Harry L. ORCID: 0000-0002-1801-8132 and Lovett, Janet E. ORCID: 0000-0002-3561-450X (2018) Distance measurement of a noncovalently bound Y@C82 pair with double electron electron resonance spectroscopy. Journal of the American Chemical Society, 140 (24). pp. 7420-7424. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.8b03889)

molecular interaction

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S. and Foldesi, A. (2003) Tandem electrostatic effect from the first to the third aglycon in the trimeric RNA owing to the nearest-neighbor interaction. Journal of the American Chemical Society, 125 (8). pp. 2094-2100. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja028277h)

molecular machines

Barendt, Timothy A. ORCID: 0000-0002-9806-4381, Rašović, Ilija ORCID: 0000-0001-9466-6281, Lebedeva, Maria A. ORCID: 0000-0002-3543-6416, Farrow, George A., Auty, Alexander, Chekulaev, Dimitri, Sazanovich, Igor V., Weinstein, Julia A. ORCID: 0000-0001-6883-072X, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 and Beer, Paul D. ORCID: 0000-0003-0810-9716 (2018) Anion-mediated photophysical behavior in a C60 fullerene [3]rotaxane shuttle. Journal of the American Chemical Society, 140 (5). pp. 1924-1936. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b12819)

molecular mechanics

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S., Cheruku, P., Amirkhanov, N. V., Foldesi, A. and Chattopadhyaya, J. (2003) Cross-modulation of the pKa of nucleobases in a single-stranded hexameric-RNA due to tandem electrostatic nearest-neighbor interactions. Journal of the American Chemical Society, 125 (33). pp. 9948-9961. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja034651h)

molecular mechanism

Acharya, Sandipta ORCID: 0000-0003-2521-9968, Barman, Jharna, Cheruku, Pradeep, Chatterjee, Subhrangsu, Acharya, Parag ORCID: 0000-0003-2521-9968, Isaksson, Johan and Chattopadhyaya, Jyoti (2004) Significant pKa perturbation of nucleobases is an intrinsic property of the sequence context in DNA and RNA. Journal of the American Chemical Society, 126 (28). pp. 8674-8681. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja048484c)

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)

NMR

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S., Cheruku, P., Amirkhanov, N. V., Foldesi, A. and Chattopadhyaya, J. (2003) Cross-modulation of the pKa of nucleobases in a single-stranded hexameric-RNA due to tandem electrostatic nearest-neighbor interactions. Journal of the American Chemical Society, 125 (33). pp. 9948-9961. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja034651h)

Acharya, S. ORCID: 0000-0003-2521-9968, Acharya, P. ORCID: 0000-0003-2521-9968, Foldesi, A. and Chattopadhyaya, J. (2002) Cross-modulation of physicochemical character of aglycones in dinucleoside (3′→5′) monophosphates by the nearest neighbor interaction in the stacked state. Journal of the American Chemical Society, 124 (46). pp. 13722-13730. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja026831h)

nucleic acids

Acharya, Parag ORCID: 0000-0003-2521-9968, Cheruku, Pradeep, Chatterjee, Subhrangshu and Chattopadhyaya, Jyoti (2004) Measurement of nucleobase pKa values in model mononucleotides shows RNA-RNA duplexes to be more stable than DNA-DNA duplexes. Journal of the American Chemical Society, 126 (9). pp. 2862-2869. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja0386546)

nucleobase

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S., Cheruku, P., Amirkhanov, N. V., Foldesi, A. and Chattopadhyaya, J. (2003) Cross-modulation of the pKa of nucleobases in a single-stranded hexameric-RNA due to tandem electrostatic nearest-neighbor interactions. Journal of the American Chemical Society, 125 (33). pp. 9948-9961. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja034651h)

Acharya, P. ORCID: 0000-0003-2521-9968, Acharya, S. and Foldesi, A. (2003) Tandem electrostatic effect from the first to the third aglycon in the trimeric RNA owing to the nearest-neighbor interaction. Journal of the American Chemical Society, 125 (8). pp. 2094-2100. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja028277h)

Acharya, S. ORCID: 0000-0003-2521-9968, Acharya, P. ORCID: 0000-0003-2521-9968, Foldesi, A. and Chattopadhyaya, J. (2002) Cross-modulation of physicochemical character of aglycones in dinucleoside (3′→5′) monophosphates by the nearest neighbor interaction in the stacked state. Journal of the American Chemical Society, 124 (46). pp. 13722-13730. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja026831h)

Acharya, Sandipta ORCID: 0000-0003-2521-9968, Barman, Jharna, Cheruku, Pradeep, Chatterjee, Subhrangsu, Acharya, Parag ORCID: 0000-0003-2521-9968, Isaksson, Johan and Chattopadhyaya, Jyoti (2004) Significant pKa perturbation of nucleobases is an intrinsic property of the sequence context in DNA and RNA. Journal of the American Chemical Society, 126 (28). pp. 8674-8681. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja048484c)

nucleobases

Acharya, Parag ORCID: 0000-0003-2521-9968, Cheruku, Pradeep, Chatterjee, Subhrangshu and Chattopadhyaya, Jyoti (2004) Measurement of nucleobase pKa values in model mononucleotides shows RNA-RNA duplexes to be more stable than DNA-DNA duplexes. Journal of the American Chemical Society, 126 (9). pp. 2862-2869. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja0386546)

oligomerization

Acharya, Sandipta ORCID: 0000-0003-2521-9968, Barman, Jharna, Cheruku, Pradeep, Chatterjee, Subhrangsu, Acharya, Parag ORCID: 0000-0003-2521-9968, Isaksson, Johan and Chattopadhyaya, Jyoti (2004) Significant pKa perturbation of nucleobases is an intrinsic property of the sequence context in DNA and RNA. Journal of the American Chemical Society, 126 (28). pp. 8674-8681. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja048484c)

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)

pH

Acharya, S. ORCID: 0000-0003-2521-9968, Acharya, P. ORCID: 0000-0003-2521-9968, Foldesi, A. and Chattopadhyaya, J. (2002) Cross-modulation of physicochemical character of aglycones in dinucleoside (3′→5′) monophosphates by the nearest neighbor interaction in the stacked state. Journal of the American Chemical Society, 124 (46). pp. 13722-13730. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja026831h)

phthalocyanines

Zhou, Shen, Yamamoto, Masanori, Briggs, G. Andrew D., Imahori, Hiroshi and Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 (2016) Probing the dipolar coupling in a heterospin endohedral fullerene–phthalocyanine dyad. Journal of the American Chemical Society, 138 (4). pp. 1313-1319. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.5b11641)

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 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)

redox flow batteries

Friedl, Jochen, Lebedeva, Maria A., Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Stimming, Ulrich and Chamberlain, Thomas W. ORCID: 0000-0001-8100-6452 (2017) All-fullerene-based cells for nonaqueous redox flow batteries. Journal of the American Chemical Society, 140 (1). pp. 401-405. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b11041)

RNA

Acharya, S. ORCID: 0000-0003-2521-9968, Acharya, P. ORCID: 0000-0003-2521-9968, Foldesi, A. and Chattopadhyaya, J. (2002) Cross-modulation of physicochemical character of aglycones in dinucleoside (3′→5′) monophosphates by the nearest neighbor interaction in the stacked state. Journal of the American Chemical Society, 124 (46). pp. 13722-13730. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja026831h)

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)

rotaxanes

Barendt, Timothy A. ORCID: 0000-0002-9806-4381, Rašović, Ilija ORCID: 0000-0001-9466-6281, Lebedeva, Maria A. ORCID: 0000-0002-3543-6416, Farrow, George A., Auty, Alexander, Chekulaev, Dimitri, Sazanovich, Igor V., Weinstein, Julia A. ORCID: 0000-0001-6883-072X, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261 and Beer, Paul D. ORCID: 0000-0003-0810-9716 (2018) Anion-mediated photophysical behavior in a C60 fullerene [3]rotaxane shuttle. Journal of the American Chemical Society, 140 (5). pp. 1924-1936. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b12819)

stability

Acharya, Parag ORCID: 0000-0003-2521-9968, Cheruku, Pradeep, Chatterjee, Subhrangshu and Chattopadhyaya, Jyoti (2004) Measurement of nucleobase pKa values in model mononucleotides shows RNA-RNA duplexes to be more stable than DNA-DNA duplexes. Journal of the American Chemical Society, 126 (9). pp. 2862-2869. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja0386546)

STM break junctions

Leary, Edmund ORCID: 0000-0001-7541-5997, Roche, Cécile, Jiang, Hua-Wei, Grace, Iain, González, M. Teresa, Rubio-Bollinger, Gabino, Romero-Muñiz, Carlos ORCID: 0000-0001-6902-1553, Xiong, Yaoyao ORCID: 0000-0002-3741-7454, Al-Galiby, Qusiy, Noori, Mohammed, Lebedeva, Maria A. ORCID: 0000-0002-3543-6416, Porfyrakis, Kyriakos ORCID: 0000-0003-1364-0261, Agrait, Nicolás, Hodgson, Andrew, Higgins, Simon J., Lambert, Colin J. ORCID: 0000-0003-2332-9610, Anderson, Harry L. ORCID: 0000-0002-1801-8132 and Nichols, Richard J. ORCID: 0000-0002-1446-8275 (2017) Detecting mechanochemical atropisomerization within an STM break junction. Journal of the American Chemical Society, 140 (2). pp. 710-718. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.7b10542)

sulfur mustard (HD)

Fallis, Ian A., Griffiths, Peter C. ORCID: 0000-0002-6686-1271, 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:https://doi.org/10.1021/ja901872y)

Surface modification

Sheridan, Matthew V., Lam, Kevin ORCID: 0000-0003-1481-9212 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:https://doi.org/10.1021/ja312405h)

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)

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)

This list was generated on Fri Nov 25 09:49:54 2022 UTC.