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5-aminomutase (OAM) activation of Co-C bond adenosylcobalamin (AdoCbl agent decontamination alkyne hydration anti-Markovnikov aromatic compounds bifunctional catalyst capsules chemical warfare coenzyme B12)-dependent isomerase cofactor B12 coordination chemistry d-ornithine 4 DEER DHFR dipola coupling distance measurement domain conformational changes electrostatics endohedral fullerenes enzymes free energy fullerenes genetics H transfer heterospin homolytic rupture hosts hydride transfer reaction hydrogen transfer hydrogen tunneling Macrocycles metal-organic cages metallofullerenes molecular interaction molecular machines molecular mechanics molecular mechanism morphinone reductase multiple reactive configurations NMR nucleic acids nucleobase nucleobases oligomerization ONIOM(DFT:MM) PETNR pH phthalocyanines primary kinetic isotope effect (KIE) promoting vibrations protein motions redox flow batteries RNA Rossmann domain rotaxanes stability STM break junctions sulfur mustard (HD) supramolecular chemistry Surface modification systems chemistry targeted MD simulations tunnelling

Number of items: 79.

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

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

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

capsules

Jansze, Suzanne M., Cecot, Giacomo, Wise, Matthew D., Zhurov, Konstantin O., Ronson, Tanya K., Castilla, Ana Maria ORCID: 0000-0002-5895-6190 , Finelli, Alba, Pattison, Philip, Solari, Euro, Scopelliti, Rosario, Zelinskii, Genrikh E., Vologzhanina, Anna V., Voloshin, Yan Z., Nitschke, Jonathan R. and Severin, Kay (2016) Ligand aspect ratio as a decisive factor for the self-assembly of coordination cages. Journal of the American Chemical Society, 138 (6). pp. 2046-2054. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/jacs.5b13190)

Roberts, Derrick A., Castilla, Ana Maria ORCID: 0000-0002-5895-6190 , Ronson, Tanya K. and Nitschke, Jonathan R. (2014) Post-assembly modification of kinetically metastable FeII2L3 triple helicates. Journal of the American Chemical Society, 136 (23). pp. 8201-8204. ISSN 0002-7863 (Print), 1520-5126 (Online) (doi:https://doi.org/10.1021/ja5042397)

chemical warfare

coenzyme B12)-dependent isomerase

cofactor B12

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

coordination chemistry

d-ornithine 4

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

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

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)

H transfer

heterospin

homolytic rupture

hosts

hydride transfer reaction

hydrogen transfer

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

hydrogen tunneling

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

Macrocycles

metal-organic cages

metallofullerenes

molecular interaction

molecular machines

molecular mechanics

molecular mechanism

morphinone reductase

multiple reactive configurations

NMR

nucleic acids

nucleobase

nucleobases

oligomerization

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

pH

phthalocyanines

primary kinetic isotope effect (KIE)

promoting vibrations

protein motions

redox flow batteries

RNA

Rossmann domain

rotaxanes

stability

STM break junctions

sulfur mustard (HD)

supramolecular chemistry

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)

systems chemistry

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

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