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Article ; Online: Vibrational Mode-Specific Dynamics of the OH + C

Gruber, Balázs / Tajti, Viktor / Czakó, Gábor

The journal of physical chemistry. A

2023 Volume 127, Issue 35, Page(s) 7364–7372

Abstract: We investigate the effects of the initial vibrational excitations on the dynamics of the OH + C ...

Abstract	We investigate the effects of the initial vibrational excitations on the dynamics of the OH + C
Language	English
Publishing date	2023-08-24
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.3c04328
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Observation of New Ξ_{c}^{0} Baryons Decaying to Λ_{c}^{+}K^{-}.

Aaij, R / Abellán Beteta, C / Ackernley, T / Adeva, B / Adinolfi, M / Afsharnia, H / Aidala, C A / Aiola, S / Ajaltouni, Z / Akar, S / Albrecht, J / Alessio, F / Alexander, M / Alfonso Albero, A / Alkhazov, G / Alvarez Cartelle, P / Alves, A A / Amato, S / Amhis, Y /

An, L / Anderlini, L / Andreassi, G / Andreotti, M / Archilli, F / Artamonov, A / Artuso, M / Arzymatov, K / Aslanides, E / Atzeni, M / Audurier, B / Bachmann, S / Back, J J / Baker, S / Balagura, V / Baldini, W / Baptista Leite, J / Barlow, R J / Barsuk, S / Barter, W / Bartolini, M / Baryshnikov, F / Basels, J M / Bassi, G / Batozskaya, V / Batsukh, B / Battig, A / Bay, A / Becker, M / Bedeschi, F / Bediaga, I / Beiter, A / Belavin, V / Belin, S / Bellee, V / Belous, K / Belyaev, I / Bencivenni, G / Ben-Haim, E / Benson, S / Berezhnoy, A / Bernet, R / Berninghoff, D / Bernstein, H C / Bertella, C / Bertholet, E / Bertolin, A / Betancourt, C / Betti, F / Bettler, M O / Bezshyiko, Ia / Bhasin, S / Bhom, J / Bieker, M S / Bifani, S / Billoir, P / Bizzeti, A / Bjørn, M / Blago, M P / Blake, T / Blanc, F / Blusk, S / Bobulska, D / Bocci, V / Boente Garcia, O / Boettcher, T / Boldyrev, A / Bondar, A / Bondar, N / Borghi, S / Borisyak, M / Borsato, M / Borsuk, J T / Bowcock, T J V / Boyer, A / Bozzi, C / Bradley, M J / Braun, S / Brea Rodriguez, A / Brodski, M / Brodzicka, J / Brossa Gonzalo, A / Brundu, D / Buchanan, E / Büchler-Germann, A / Buonaura, A / Burr, C / Bursche, A / Butkevich, A / Butter, J S / Buytaert, J / Byczynski, W / Cadeddu, S / Cai, H / Calabrese, R / Calero Diaz, L / Cali, S / Calladine, R / Calvi, M / Calvo Gomez, M / Camargo Magalhaes, P / Camboni, A / Campana, P / Campora Perez, D H / Campoverde Quezada, A F / Capriotti, L / Carbone, A / Carboni, G / Cardinale, R / Cardini, A / Carli, I / Carniti, P / Carvalho Akiba, K / Casais Vidal, A / Casse, G / Cattaneo, M / Cavallero, G / Celani, S / Cenci, R / Cerasoli, J / Chapman, M G / Charles, M / Charpentier, Ph / Chatzikonstantinidis, G / Chefdeville, M / Chekalina, V / Chen, C / Chen, S / Chernov, A / Chitic, S-G / Chobanova, V / Cholak, S / Chrzaszcz, M / Chubykin, A / Chulikov, V / Ciambrone, P / Cicala, M F / Cid Vidal, X / Ciezarek, G / Cindolo, F / Clarke, P E L / Clemencic, M / Cliff, H V / Closier, J / Cobbledick, J L / Coco, V / Coelho, J A B / Cogan, J / Cogneras, E / Cojocariu, L / Collins, P / Colombo, T / Contu, A / Cooke, N / Coombs, G / Coquereau, S / Corti, G / Costa Sobral, C M / Couturier, B / Craik, D C / Crkovská, J / Crocombe, A / Cruz Torres, M / Currie, R / Da Silva, C L / Dall'Occo, E / Dalseno, J / D'Ambrosio, C / Danilina, A / d'Argent, P / Davis, A / De Aguiar Francisco, O / De Bruyn, K / De Capua, S / De Cian, M / De Miranda, J M / De Paula, L / De Serio, M / De Simone, P / de Vries, J A / Dean, C T / Dean, W / Decamp, D / Del Buono, L / Delaney, B / Dembinski, H-P / Dendek, A / Denysenko, V / Derkach, D / Deschamps, O / Desse, F / Dettori, F / Dey, B / Di Canto, A / Di Nezza, P / Didenko, S / Dijkstra, H / Dobishuk, V / Dordei, F / Dorigo, M / Dos Reis, A C / Douglas, L / Dovbnya, A / Dreimanis, K / Dudek, M W / Dufour, L / Durante, P / Durham, J M / Dutta, D / Dziewiecki, M / Dziurda, A / Dzyuba, A / Easo, S / Egede, U / Egorychev, V / Eidelman, S / Eisenhardt, S / Ek-In, S / Eklund, L / Ely, S / Ene, A / Epple, E / Escher, S / Eschle, J / Esen, S / Evans, T / Falabella, A / Fan, J / Fan, Y / Farley, N / Farry, S / Fazzini, D / Fedin, P / Féo, M / Fernandez Declara, P / Fernandez Prieto, A / Ferrari, F / Ferreira Lopes, L / Ferreira Rodrigues, F / Ferreres Sole, S / Ferrillo, M / Ferro-Luzzi, M / Filippov, S / Fini, R A / Fiorini, M / Firlej, M / Fischer, K M / Fitzpatrick, C / Fiutowski, T / Fleuret, F / Fontana, M / Fontanelli, F / Forty, R / Franco Lima, V / Franco Sevilla, M / Frank, M / Frei, C / Friday, D A / Fu, J / Fuehring, Q / Funk, W / Gabriel, E / Gaintseva, T / Gallas Torreira, A / Galli, D / Gallorini, S / Gambetta, S / Gan, Y / Gandelman, M / Gandini, P / Gao, Y / Garcia Martin, L M / García Pardiñas, J / Garcia Plana, B / Garcia Rosales, F A / Garrido, L / Gascon, D / Gaspar, C / Gerick, D / Gersabeck, E / Gersabeck, M / Gershon, T / Gerstel, D / Ghez, Ph / Gibson, V / Gioventù, A / Gironella Gironell, P / Giubega, L / Giugliano, C / Gizdov, K / Gligorov, V V / Göbel, C / Golobardes, E / Golubkov, D / Golutvin, A / Gomes, A / Gorbounov, P / Gorelov, I V / Gotti, C / Govorkova, E / Grabowski, J P / Graciani Diaz, R / Grammatico, T / Granado Cardoso, L A / Graugés, E / Graverini, E / Graziani, G / Grecu, A / Greim, R / Griffith, P / Grillo, L / Gruber, L / Gruberg Cazon, B R / Gu, C / Guarise, M / Gushchin, E / Guth, A / Guz, Yu / Gys, T / Günther, P A / Hadavizadeh, T / Haefeli, G / Haen, C / Haines, S C / Hamilton, P M / Han, Q / Han, X / Hancock, T H / Hansmann-Menzemer, S / Harnew, N / Harrison, T / Hart, R / Hasse, C / Hatch, M / He, J / Hecker, M / Heijhoff, K / Heinicke, K / Hennequin, A M / Hennessy, K / Henry, L / Heuel, J / Hicheur, A / Hill, D / Hilton, M / Hopchev, P H / Hu, J / Hu, W / Huang, W / Hulsbergen, W / Humair, T / Hunter, R J / Hushchyn, M / Hutchcroft, D / Hynds, D / Ibis, P / Idzik, M / Ilten, P / Inglessi, A / Ivshin, K / Jacobsson, R / Jakobsen, S / Jans, E / Jashal, B K / Jawahery, A / Jevtic, V / Jiang, F / John, M / Johnson, D / Jones, C R / Jost, B / Jurik, N / Kandybei, S / Karacson, M / Kariuki, J M / Kazeev, N / Kecke, M / Keizer, F / Kelsey, M / Kenzie, M / Ketel, T / Khanji, B / Kharisova, A / Kim, K E / Kirn, T / Kirsebom, V S / Klaver, S / Klimaszewski, K / Koliiev, S / Kondybayeva, A / Konoplyannikov, A / Kopciewicz, P / Kopecna, R / Koppenburg, P / Korolev, M / Kostiuk, I / Kot, O / Kotriakhova, S / Kravchuk, L / Krawczyk, R D / Kreps, M / Kress, F / Kretzschmar, S / Krokovny, P / Krupa, W / Krzemien, W / Kucewicz, W / Kucharczyk, M / Kudryavtsev, V / Kuindersma, H S / Kunde, G J / Kvaratskheliya, T / Lacarrere, D / Lafferty, G / Lai, A / Lancierini, D / Lane, J J / Lanfranchi, G / Langenbruch, C / Lantwin, O / Latham, T / Lazzari, F / Le Gac, R / Lee, S H / Lefèvre, R / Leflat, A / Leroy, O / Lesiak, T / Leverington, B / Li, H / Li, L / Li, X / Li, Y / Li, Z / Liang, X / Lin, T / Lindner, R / Lisovskyi, V / Liu, G / Liu, X / Loh, D / Loi, A / Lomba Castro, J / Longstaff, I / Lopes, J H / Loustau, G / Lovell, G H / Lu, Y / Lucchesi, D / Lucio Martinez, M / Luo, Y / Lupato, A / Luppi, E / Lupton, O / Lusiani, A / Lyu, X / Maccolini, S / Machefert, F / Maciuc, F / Macko, V / Mackowiak, P / Maddrell-Mander, S / Madhan Mohan, L R / Maev, O / Maevskiy, A / Maisuzenko, D / Majewski, M W / Malde, S / Malecki, B / Malinin, A / Maltsev, T / Malygina, H / Manca, G / Mancinelli, G / Manera Escalero, R / Manuzzi, D / Marangotto, D / Maratas, J / Marchand, J F / Marconi, U / Mariani, S / Marin Benito, C / Marinangeli, M / Marino, P / Marks, J / Marshall, P J / Martellotti, G / Martinazzoli, L / Martinelli, M / Martinez Santos, D / Martinez Vidal, F / Massafferri, A / Materok, M / Matev, R / Mathad, A / Mathe, Z / Matiunin, V / Matteuzzi, C / Mattioli, K R / Mauri, A / Maurice, E / McCann, M / Mcconnell, L / McNab, A / McNulty, R / Mead, J V / Meadows, B / Meaux, C / Meier, G / Meinert, N / Melnychuk, D / Meloni, S / Merk, M / Merli, A / Meyer Garcia, L / Mikhasenko, M / Milanes, D A / Millard, E / Minard, M-N / Mineev, O / Minzoni, L / Mitchell, S E / Mitreska, B / Mitzel, D S / Mödden, A / Mogini, A / Moise, R D / Mombächer, T / Monroy, I A / Monteil, S / Morandin, M / Morello, G / Morello, M J / Moron, J / Morris, A B / Morris, A G / Mountain, R / Mu, H / Muheim, F / Mukherjee, M / Mulder, M / Müller, D / Müller, K / Murphy, C H / Murray, D / Muzzetto, P / Naik, P / Nakada, T / Nandakumar, R / Nanut, T / Nasteva, I / Needham, M / Neri, I / Neri, N / Neubert, S / Neufeld, N / Newcombe, R / Nguyen, T D / Nguyen-Mau, C / Niel, E M / Nieswand, S / Nikitin, N / Nolte, N S / Nunez, C / Oblakowska-Mucha, A / Obraztsov, V / Ogilvy, S / O'Hanlon, D P / Oldeman, R / Onderwater, C J G / Osborn, J D / Ossowska, A / Otalora Goicochea, J M / Ovsiannikova, T / Owen, P / Oyanguren, A / Pais, P R / Pajero, T / Palano, A / Palutan, M / Panshin, G / Papanestis, A / Pappagallo, M / Pappalardo, L L / Pappenheimer, C / Parker, W / Parkes, C / Parkinson, C J / Passaleva, G / Pastore, A / Patel, M / Patrignani, C / Pearce, A / Pellegrino, A / Pepe Altarelli, M / Perazzini, S / Pereima, D / Perret, P / Petridis, K / Petrolini, A / Petrov, A / Petrucci, S / Petruzzo, M / Pietrzyk, B / Pietrzyk, G / Pili, M / Pinci, D / Pinzino, J / Pisani, F / Piucci, A / Placinta, V / Playfer, S / Plews, J / Plo Casasus, M / Polci, F / Poli Lener, M / Poliakova, M / Poluektov, A / Polukhina, N / Polyakov, I / Polycarpo, E / Pomery, G J / Ponce, S / Popov, A / Popov, D / Poslavskii, S / Prasanth, K / Promberger, L / Prouve, C / Pugatch, V / Puig Navarro, A / Pullen, H / Punzi, G / Qian, W / Qin, J / Quagliani, R / Quintana, B / Raab, N V / Rabadan Trejo, R I / Rachwal, B / Rademacker, J H / Rama, M / Ramos Pernas, M / Rangel, M S / Ratnikov, F / Raven, G / Reboud, M / Redi, F / Reiss, F / Remon Alepuz, C / Ren, Z / Renaudin, V / Ricciardi, S / Richards, D S / Richards, S / Rinnert, K / Robbe, P / Robert, A / Rodrigues, A B / Rodrigues, E / Rodriguez Lopez, J A / Roehrken, M / Rollings, A / Romanovskiy, V / Romero Lamas, M / Romero Vidal, A / Roth, J D / Rotondo, M / Rudolph, M S / Ruf, T / Ruiz Vidal, J / Ryzhikov, A / Ryzka, J / Saborido Silva, J J / Sagidova, N / Sahoo, N / Saitta, B / Sanchez Gras, C / Sanchez Mayordomo, C / Santacesaria, R / Santamarina Rios, C / Santimaria, M / Santovetti, E / Sarpis, G / Sarpis, M / Sarti, A / Satriano, C / Satta, A / Saur, M / Savrina, D / Scantlebury Smead, L G / Schael, S / Schellenberg, M / Schiller, M / Schindler, H / Schmelling, M / Schmelzer, T / Schmidt, B / Schneider, O / Schopper, A / Schreiner, H F / Schubiger, M / Schulte, S / Schune, M H / Schwemmer, R / Sciascia, B / Sciubba, A / Sellam, S / Semennikov, A / Sergi, A / Serra, N / Serrano, J / Sestini, L / Seuthe, A / Seyfert, P / Shangase, D M / Shapkin, M / Shchutska, L / Shears, T / Shekhtman, L / Shevchenko, V / Shmanin, E / Shupperd, J D / Siddi, B G / Silva Coutinho, R / Silva de Oliveira, L / Simi, G / Simone, S / Skiba, I / Skidmore, N / Skwarnicki, T / Slater, M W / Smeaton, J G / Smetkina, A / Smith, E / Smith, I T / Smith, M / Snoch, A / Soares, M / Soares Lavra, L / Sokoloff, M D / Soler, F J P / Souza De Paula, B / Spaan, B / Spadaro Norella, E / Spradlin, P / Stagni, F / Stahl, M / Stahl, S / Stefko, P / Steinkamp, O / Stemmle, S / Stenyakin, O / Stepanova, M / Stevens, H / Stone, S / Stracka, S / Stramaglia, M E / Straticiuc, M / Strokov, S / Sun, J / Sun, L / Sun, Y / Svihra, P / Swientek, K / Szabelski, A / Szumlak, T / Szymanski, M / Taneja, S / Tang, Z / Tekampe, T / Teubert, F / Thomas, E / Thomson, K A / Tilley, M J / Tisserand, V / T'Jampens, S / Tobin, M / Tolk, S / Tomassetti, L / Torres Machado, D / Tou, D Y / Tournefier, E / Traill, M / Tran, M T / Trifonova, E / Trippl, C / Tsaregorodtsev, A / Tuci, G / Tully, A / Tuning, N / Ukleja, A / Usachov, A / Ustyuzhanin, A / Uwer, U / Vagner, A / Vagnoni, V / Valassi, A / Valenti, G / van Beuzekom, M / Van Hecke, H / van Herwijnen, E / Van Hulse, C B / van Veghel, M / Vazquez Gomez, R / Vazquez Regueiro, P / Vázquez Sierra, C / Vecchi, S / Velthuis, J J / Veltri, M / Venkateswaran, A / Veronesi, M / Vesterinen, M / Viana Barbosa, J V / Vieira, D / Vieites Diaz, M / Viemann, H / Vilasis-Cardona, X / Vitali, G / Vitkovskiy, A / Vollhardt, A / Vom Bruch, D / Vorobyev, A / Vorobyev, V / Voropaev, N / Waldi, R / Walsh, J / Wang, J / Wang, M / Wang, Y / Wang, Z / Ward, D R / Wark, H M / Watson, N K / Websdale, D / Weiden, A / Weisser, C / Westhenry, B D C / White, D J / Whitehead, M / Wiedner, D / Wilkinson, G / Wilkinson, M / Williams, I / Williams, M / Williams, M R J / Williams, T / Wilson, F F / Wislicki, W / Witek, M / Witola, L / Wormser, G / Wotton, S A / Wu, H / Wyllie, K / Xiang, Z / Xiao, D / Xie, Y / Xing, H / Xu, A / Xu, J / Xu, L / Xu, M / Xu, Q / Xu, Z / Yang, Z / Yao, Y / Yeomans, L E / Yin, H / Yu, J / Yuan, X / Yushchenko, O / Zarebski, K A / Zavertyaev, M / Zdybal, M / Zeng, M / Zhang, D / Zhang, L / Zhang, S / Zhang, W C / Zhang, Y / Zhelezov, A / Zheng, Y / Zhou, X / Zhou, Y / Zhu, X / Zhukov, V / Zonneveld, J B / Zucchelli, S

Physical review letters

2020 Volume 124, Issue 22, Page(s) 222001

Abstract: The Λ_{c}^{+}K^{-} mass spectrum is studied with a data sample of pp collisions at a center-of-mass ... experiment. Three Ξ_{c}^{0} states are observed with a large significance and their masses and natural widths ... are measured to be m[Ξ_{c}(2923)^{0}]=2923.04±0.25±0.20±0.14 MeV, Γ[Ξ_{c}(2923)^{0}]=7.1±0.8±1.8 MeV ...

Abstract	The Λ_{c}^{+}K^{-} mass spectrum is studied with a data sample of pp collisions at a center-of-mass energy of 13 TeV corresponding to an integrated luminosity of 5.6 fb^{-1} collected by the LHCb experiment. Three Ξ_{c}^{0} states are observed with a large significance and their masses and natural widths are measured to be m[Ξ_{c}(2923)^{0}]=2923.04±0.25±0.20±0.14 MeV, Γ[Ξ_{c}(2923)^{0}]=7.1±0.8±1.8 MeV, m[Ξ_{c}(2939)^{0}]=2938.55±0.21±0.17±0.14 MeV, Γ[Ξ_{c}(2939)^{0}]=10.2±0.8±1.1 MeV, m[Ξ_{c}(2965)^{0}]=2964.88±0.26±0.14±0.14 MeV, Γ[Ξ_{c}(2965)^{0}]=14.1±0.9±1.3 MeV, where the uncertainties are statistical, systematic, and due to the limited knowledge of the Λ_{c}^{+} mass. The Ξ_{c}(2923)^{0} and Ξ_{c}(2939)^{0} baryons are new states. The Ξ_{c}(2965)^{0} state is in the vicinity of the known Ξ_{c}(2970)^{0} baryon; however, their masses and natural widths differ significantly.
Language	English
Publishing date	2020-06-22
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.124.222001
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Article: Deciphering the Unconventional Reduction of C=N Bonds by Old Yellow Enzymes Using QM/MM.

Sahrawat, Amit Singh / Polidori, Nakia / Kroutil, Wolfgang / Gruber, Karl

ACS catalysis

2024 Volume 14, Issue 3, Page(s) 1257–1266

Abstract: The reduction of C=X (X = N, O) bonds is a cornerstone in both synthetic organic chemistry and ... within a C=N bond. Beyond their known ability to reduce electronically activated C=C double bonds, e.g., in α ... of the C=N bond, and conformational changes of the substrate observed along the reaction coordinate ...

Abstract	The reduction of C=X (X = N, O) bonds is a cornerstone in both synthetic organic chemistry and biocatalysis. Conventional reduction mechanisms usually involve a hydride ion targeting the less electronegative carbon atom. In a departure from this paradigm, our investigation into Old Yellow Enzymes (OYEs) reveals a mechanism involving transfer of hydride to the formally more electronegative nitrogen atom within a C=N bond. Beyond their known ability to reduce electronically activated C=C double bonds, e.g., in α, β-unsaturated ketones, these enzymes have recently been shown to reduce α-oximo-β-ketoesters to the corresponding amines. It has been proposed that this transformation involves two successive reduction steps and proceeds via imine intermediates formed by the reductive dehydration of the oxime moieties. We employ advanced quantum mechanics/molecular mechanics (QM/MM) simulations, enriched by a two-tiered approach incorporating QM/MM (UB3LYP-6-31G/OPLS2005) geometry optimization, QM/MM (B3LYP-6-31G/amberff19sb) steered molecular dynamics simulations, and detailed natural-bond-orbital analyses to decipher the unconventional hydride transfer to nitrogen in both reduction steps and to delineate the role of active site residues as well as of substituents present in the substrates. Our computational results confirm the proposed mechanism and agree well with experimental mutagenesis and enzyme kinetics data. According to our model, the catalysis of OYE involves hydride transfer from the flavin cofactor to the nitrogen atom in oximoketoesters as well as iminoketoesters followed by protonation at the adjacent oxygen or carbon atoms by conserved tyrosine residues and active site water molecules. Two histidine residues play a key role in the polarization and activation of the C=N bond, and conformational changes of the substrate observed along the reaction coordinate underline the crucial importance of dynamic electron delocalization for efficient catalysis.
Language	English
Publishing date	2024-01-10
Publishing country	United States
Document type	Journal Article
ISSN	2155-5435
ISSN	2155-5435
DOI	10.1021/acscatal.3c04362
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Article ; Online: Coverage-Controlled Superstructures of C

Jasper-Tönnies, Torben / Gruber, Manuel / Ulrich, Sandra / Herges, Rainer / Berndt, Richard

Angewandte Chemie (International ed. in English)

2020 Volume 59, Issue 18, Page(s) 7008–7017

Abstract: ... guest molecules. Honeycomb superstructures of molecules that comprise a C ...

Abstract	The competition between honeycomb and hexagonal tiling of molecular units can lead to large honeycomb superstructures on surfaces. Such superstructures exhibit pores that may be used as 2D templates for functional guest molecules. Honeycomb superstructures of molecules that comprise a C
Language	English
Publishing date	2020-03-20
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2011836-3
ISSN	1521-3773 ; 1433-7851
ISSN (online)	1521-3773
ISSN	1433-7851
DOI	10.1002/anie.202001383
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Article ; Online: Observation of an Excited B_{c}^{+} State.

Aaij, R / Abellán Beteta, C / Adeva, B / Adinolfi, M / Aidala, C A / Ajaltouni, Z / Akar, S / Albicocco, P / Albrecht, J / Alessio, F / Alexander, M / Alfonso Albero, A / Alkhazov, G / Alvarez Cartelle, P / Alves, A A / Amato, S / Amhis, Y / An, L / Anderlini, L /

Andreassi, G / Andreotti, M / Andrews, J E / Archilli, F / d'Argent, P / Arnau Romeu, J / Artamonov, A / Artuso, M / Arzymatov, K / Aslanides, E / Atzeni, M / Audurier, B / Bachmann, S / Back, J J / Baker, S / Balagura, V / Baldini, W / Baranov, A / Barlow, R J / Barsuk, S / Barter, W / Bartolini, M / Baryshnikov, F / Batozskaya, V / Batsukh, B / Battig, A / Battista, V / Bay, A / Bedeschi, F / Bediaga, I / Beiter, A / Bel, L J / Belin, S / Beliy, N / Bellee, V / Belloli, N / Belous, K / Ben-Haim, E / Bencivenni, G / Benson, S / Beranek, S / Berezhnoy, A / Bernet, R / Berninghoff, D / Bertholet, E / Bertolin, A / Betancourt, C / Betti, F / Bettler, M O / van Beuzekom, M / Bezshyiko, Ia / Bhasin, S / Bhom, J / Bieker, M S / Bifani, S / Billoir, P / Birnkraut, A / Bizzeti, A / Bjørn, M / Blago, M P / Blake, T / Blanc, F / Blusk, S / Bobulska, D / Bocci, V / Boente Garcia, O / Boettcher, T / Bondar, A / Bondar, N / Borghi, S / Borisyak, M / Borsato, M / Boubdir, M / Bowcock, T J V / Bozzi, C / Braun, S / Brodski, M / Brodzicka, J / Brossa Gonzalo, A / Brundu, D / Buchanan, E / Buonaura, A / Burr, C / Bursche, A / Buytaert, J / Byczynski, W / Cadeddu, S / Cai, H / Calabrese, R / Cali, S / Calladine, R / Calvi, M / Calvo Gomez, M / Camboni, A / Campana, P / Campora Perez, D H / Capriotti, L / Carbone, A / Carboni, G / Cardinale, R / Cardini, A / Carniti, P / Carvalho Akiba, K / Casse, G / Cattaneo, M / Cavallero, G / Cenci, R / Chapman, M G / Charles, M / Charpentier, Ph / Chatzikonstantinidis, G / Chefdeville, M / Chekalina, V / Chen, C / Chen, S / Chitic, S-G / Chobanova, V / Chrzaszcz, M / Chubykin, A / Ciambrone, P / Cid Vidal, X / Ciezarek, G / Cindolo, F / Clarke, P E L / Clemencic, M / Cliff, H V / Closier, J / Coco, V / Coelho, J A B / Cogan, J / Cogneras, E / Cojocariu, L / Collins, P / Colombo, T / Comerma-Montells, A / Contu, A / Coombs, G / Coquereau, S / Corti, G / Costa Sobral, C M / Couturier, B / Cowan, G A / Craik, D C / Crocombe, A / Cruz Torres, M / Currie, R / D'Ambrosio, C / Da Silva, C L / Dall'Occo, E / Dalseno, J / Danilina, A / Davis, A / De Aguiar Francisco, O / De Bruyn, K / De Capua, S / De Cian, M / De Miranda, J M / De Paula, L / De Serio, M / De Simone, P / Dean, C T / Dean, W / Decamp, D / Del Buono, L / Delaney, B / Dembinski, H-P / Demmer, M / Dendek, A / Derkach, D / Deschamps, O / Desse, F / Dettori, F / Dey, B / Di Canto, A / Di Nezza, P / Didenko, S / Dijkstra, H / Dordei, F / Dorigo, M / Dosil Suárez, A / Douglas, L / Dovbnya, A / Dreimanis, K / Dufour, L / Dujany, G / Durante, P / Durham, J M / Dutta, D / Dzhelyadin, R / Dziewiecki, M / Dziurda, A / Dzyuba, A / Easo, S / Egede, U / Egorychev, V / Eidelman, S / Eisenhardt, S / Eitschberger, U / Ekelhof, R / Eklund, L / Ely, S / Ene, A / Escher, S / Esen, S / Evans, T / Falabella, A / Farley, N / Farry, S / Fazzini, D / Fernandez Declara, P / Fernandez Prieto, A / Ferrari, F / Ferreira Lopes, L / Ferreira Rodrigues, F / Ferreres Sole, S / Ferro-Luzzi, M / Filippov, S / Fini, R A / Fiorini, M / Firlej, M / Fitzpatrick, C / Fiutowski, T / Fleuret, F / Fontana, M / Fontanelli, F / Forty, R / Franco Lima, V / Frank, M / Frei, C / Fu, J / Funk, W / Färber, C / Féo, M / Gabriel, E / Gallas Torreira, A / Galli, D / Gallorini, S / Gambetta, S / Gan, Y / Gandelman, M / Gandini, P / Gao, Y / Garcia Martin, L M / Garcia Plana, B / García Pardiñas, J / Garra Tico, J / Garrido, L / Gascon, D / Gaspar, C / Gazzoni, G / Gerick, D / Gersabeck, E / Gersabeck, M / Gershon, T / Gerstel, D / Ghez, Ph / Gibson, V / Girard, O G / Gironella Gironell, P / Giubega, L / Gizdov, K / Gligorov, V V / Golubkov, D / Golutvin, A / Gomes, A / Gorelov, I V / Gotti, C / Govorkova, E / Grabowski, J P / Graciani Diaz, R / Granado Cardoso, L A / Graugés, E / Graverini, E / Graziani, G / Grecu, A / Greim, R / Griffith, P / Grillo, L / Gruber, L / Gruberg Cazon, B R / Gu, C / Guo, X / Gushchin, E / Guth, A / Guz, Yu / Gys, T / Göbel, C / Hadavizadeh, T / Hadjivasiliou, C / Haefeli, G / Haen, C / Haines, S C / Hamilton, B / Han, Q / Han, X / Hancock, T H / Hansmann-Menzemer, S / Harnew, N / Harrison, T / Hasse, C / Hatch, M / He, J / Hecker, M / Heinicke, K / Heister, A / Hennessy, K / Henry, L / van Herwijnen, E / Heuel, J / Heß, M / Hicheur, A / Hidalgo Charman, R / Hill, D / Hilton, M / Hopchev, P H / Hu, J / Hu, W / Huang, W / Huard, Z C / Hulsbergen, W / Humair, T / Hushchyn, M / Hutchcroft, D / Hynds, D / Ibis, P / Idzik, M / Ilten, P / Inglessi, A / Inyakin, A / Ivshin, K / Jacobsson, R / Jakobsen, S / Jalocha, J / Jans, E / Jashal, B K / Jawahery, A / Jiang, F / John, M / Johnson, D / Jones, C R / Joram, C / Jost, B / Jurik, N / Kandybei, S / Karacson, M / Kariuki, J M / Karodia, S / Kazeev, N / Kecke, M / Keizer, F / Kelsey, M / Kenzie, M / Ketel, T / Khanji, B / Kharisova, A / Khurewathanakul, C / Kim, K E / Kirn, T / Kirsebom, V S / Klaver, S / Klimaszewski, K / Koliiev, S / Kolpin, M / Kopecna, R / Koppenburg, P / Kostiuk, I / Kotriakhova, S / Kozeiha, M / Kravchuk, L / Kreps, M / Kress, F / Kretzschmar, S / Krokovny, P / Krupa, W / Krzemien, W / Kucewicz, W / Kucharczyk, M / Kudryavtsev, V / Kunde, G J / Kuonen, A K / Kvaratskheliya, T / Lacarrere, D / Lafferty, G / Lai, A / Lancierini, D / Lanfranchi, G / Langenbruch, C / Latham, T / Lazzeroni, C / Le Gac, R / Leflat, A / Lefèvre, R / Lemaitre, F / Leroy, O / Lesiak, T / Leverington, B / Li, H / Li, P-R / Li, X / Li, Y / Li, Z / Liang, X / Likhomanenko, T / Lindner, R / Ling, P / Lionetto, F / Lisovskyi, V / Liu, G / Liu, X / Loh, D / Loi, A / Longstaff, I / Lopes, J H / Loustau, G / Lovell, G H / Lucchesi, D / Lucio Martinez, M / Luo, Y / Lupato, A / Luppi, E / Lupton, O / Lusiani, A / Lyu, X / Ma, R / Machefert, F / Maciuc, F / Macko, V / Mackowiak, P / Maddrell-Mander, S / Maev, O / Maguire, K / Maisuzenko, D / Majewski, M W / Malde, S / Malecki, B / Malinin, A / Maltsev, T / Malygina, H / Manca, G / Mancinelli, G / Marangotto, D / Maratas, J / Marchand, J F / Marconi, U / Marin Benito, C / Marinangeli, M / Marino, P / Marks, J / Marshall, P J / Martellotti, G / Martinelli, M / Martinez Santos, D / Martinez Vidal, F / Massafferri, A / Materok, M / Matev, R / Mathad, A / Mathe, Z / Matiunin, V / Matteuzzi, C / Mattioli, K R / Mauri, A / Maurice, E / Maurin, B / McCann, M / McNab, A / McNulty, R / Mead, J V / Meadows, B / Meaux, C / Meinert, N / Melnychuk, D / Merk, M / Merli, A / Michielin, E / Milanes, D A / Millard, E / Minard, M-N / Minzoni, L / Mitzel, D S / Mogini, A / Moise, R D / Mombächer, T / Monroy, I A / Monteil, S / Morandin, M / Morello, G / Morello, M J / Moron, J / Morris, A B / Mountain, R / Muheim, F / Mukherjee, M / Mulder, M / Murphy, C H / Murray, D / Mödden, A / Müller, D / Müller, J / Müller, K / Müller, V / Naik, P / Nakada, T / Nandakumar, R / Nandi, A / Nanut, T / Nasteva, I / Needham, M / Neri, N / Neubert, S / Neufeld, N / Newcombe, R / Nguyen, T D / Nguyen-Mau, C / Nieswand, S / Niet, R / Nikitin, N / Nolte, N S / O'Hanlon, D P / Oblakowska-Mucha, A / Obraztsov, V / Ogilvy, S / Oldeman, R / Onderwater, C J G / Osborn, J D / Ossowska, A / Otalora Goicochea, J M / Ovsiannikova, T / Owen, P / Oyanguren, A / Pais, P R / Pajero, T / Palano, A / Palutan, M / Panshin, G / Papanestis, A / Pappagallo, M / Pappalardo, L L / Parker, W / Parkes, C / Passaleva, G / Pastore, A / Patel, M / Patrignani, C / Pearce, A / Pellegrino, A / Penso, G / Pepe Altarelli, M / Perazzini, S / Pereima, D / Perret, P / Pescatore, L / Petridis, K / Petrolini, A / Petrov, A / Petrucci, S / Petruzzo, M / Pietrzyk, B / Pietrzyk, G / Pikies, M / Pili, M / Pinci, D / Pinzino, J / Pisani, F / Piucci, A / Placinta, V / Playfer, S / Plews, J / Plo Casasus, M / Polci, F / Poli Lener, M / Poliakova, M / Poluektov, A / Polukhina, N / Polyakov, I / Polycarpo, E / Pomery, G J / Ponce, S / Popov, A / Popov, D / Poslavskii, S / Price, E / Prouve, C / Pugatch, V / Puig Navarro, A / Pullen, H / Punzi, G / Qian, W / Qin, J / Quagliani, R / Quintana, B / 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G / Wotton, S A / Wyllie, K / Xiao, D / Xie, Y / Xing, H / Xu, A / Xu, M / Xu, Q / Xu, Z / Yang, Z / Yao, Y / Yeomans, L E / Yin, H / Yu, J / Yuan, X / Yushchenko, O / Zarebski, K A / Zavertyaev, M / Zeng, M / Zhang, D / Zhang, L / Zhang, W C / Zhang, Y / Zhelezov, A / Zheng, Y / Zhu, X / Zhukov, V / Zonneveld, J B / Zucchelli, S

Physical review letters

2019 Volume 122, Issue 23, Page(s) 232001

Abstract: ... _{c}^{+} state in the B_{c}^{+}π^{+}π^{-} invariant-mass spectrum is reported. The observed peak has ... a mass of 6841.2±0.6(stat)±0.1(syst)±0.8(B_{c}^{+}) MeV/c^{2}, where the last uncertainty is due ... to the limited knowledge of the B_{c}^{+} mass. It is consistent with expectations of the B_{c}^{*}(2^{3}S_{1 ...

Abstract	Using pp collision data corresponding to an integrated luminosity of 8.5 fb^{-1} recorded by the LHCb experiment at center-of-mass energies of sqrt[s]=7, 8, and 13 TeV, the observation of an excited B_{c}^{+} state in the B_{c}^{+}π^{+}π^{-} invariant-mass spectrum is reported. The observed peak has a mass of 6841.2±0.6(stat)±0.1(syst)±0.8(B_{c}^{+}) MeV/c^{2}, where the last uncertainty is due to the limited knowledge of the B_{c}^{+} mass. It is consistent with expectations of the B_{c}^{}(2^{3}S_{1})^{+} state reconstructed without the low-energy photon from the B_{c}^{}(1^{3}S_{1})^{+}→B_{c}^{+}γ decay following B_{c}^{}(2^{3}S_{1})^{+}→B_{c}^{}(1^{3}S_{1})^{+}π^{+}π^{-}. A second state is seen with a global (local) statistical significance of 2.2σ (3.2σ) and a mass of 6872.1±1.3(stat)±0.1(syst)±0.8(B_{c}^{+}) MeV/c^{2}, and is consistent with the B_{c}(2^{1}S_{0})^{+} state. These mass measurements are the most precise to date.
Language	English
Publishing date	2019-07-12
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.122.232001
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Article ; Online: Mapping Systemic Inflammation and Antibody Responses in Multisystem Inflammatory Syndrome in Children (MIS-C).

Gruber, Conor N / Patel, Roosheel S / Trachtman, Rebecca / Lepow, Lauren / Amanat, Fatima / Krammer, Florian / Wilson, Karen M / Onel, Kenan / Geanon, Daniel / Tuballes, Kevin / Patel, Manishkumar / Mouskas, Konstantinos / O'Donnell, Timothy / Merritt, Elliot / Simons, Nicole W / Barcessat, Vanessa / Del Valle, Diane M / Udondem, Samantha / Kang, Gurpawan /

Agashe, Charuta / Karekar, Neha / Grabowska, Joanna / Nie, Kai / Le Berichel, Jessica / Xie, Hui / Beckmann, Noam / Gangadharan, Sandeep / Ofori-Amanfo, George / Laserson, Uri / Rahman, Adeeb / Kim-Schulze, Seunghee / Charney, Alexander W / Gnjatic, Sacha / Gelb, Bruce D / Merad, Miriam / Bogunovic, Dusan

Cell

2023 Volume 186, Issue 15, Page(s) 3325

Language	English
Publishing date	2023-07-19
Publishing country	United States
Document type	Published Erratum
ZDB-ID	187009-9
ISSN	1097-4172 ; 0092-8674
ISSN (online)	1097-4172
ISSN	0092-8674
DOI	10.1016/j.cell.2023.06.012
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Article ; Online: The Oncogenic Protein Kinase/ATPase RIOK1 Is Up-Regulated via the c-myc/E2F Transcription Factor Axis in Prostate Cancer.

Handle, Florian / Puhr, Martin / Gruber, Martina / Andolfi, Chiara / Schäfer, Georg / Klocker, Helmut / Haybaeck, Johannes / De Wulf, Peter / Culig, Zoran

The American journal of pathology

2023 Volume 193, Issue 9, Page(s) 1284–1297

Abstract: ... target gene of the c-myc/E2F transcription factors. Proliferation of PCa cells was significantly reduced ...

Abstract	The atypical protein kinase/ATPase RIO kinase (RIOK)-1 is involved in pre-40S ribosomal subunit production, cell-cycle progression, and protein arginine N-methyltransferase 5 methylosome substrate recruitment. RIOK1 overexpression is a characteristic of several malignancies and is correlated with cancer stage, therapy resistance, poor patient survival, and other prognostic factors. However, its role in prostate cancer (PCa) is unknown. In this study, the expression, regulation, and therapeutic potential of RIOK1 in PCa were examined. RIOK1 mRNA and protein expression were elevated in PCa tissue samples and correlated with proliferative and protein homeostasis-related pathways. RIOK1 was identified as a downstream target gene of the c-myc/E2F transcription factors. Proliferation of PCa cells was significantly reduced with RIOK1 knockdown and overexpression of the dominant-negative RIOK1-D324A mutant. Biochemical inhibition of RIOK1 with toyocamycin led to strong antiproliferative effects in androgen receptor-negative and -positive PCa cell lines with EC
MeSH term(s)	Male ; Humans ; Genes, myc ; Protein Kinases/genetics ; Adenosine Triphosphatases/genetics ; Adenosine Triphosphatases/metabolism ; Adenosine Triphosphatases/pharmacology ; Toyocamycin/pharmacology ; Toyocamycin/therapeutic use ; Cell Proliferation ; Prostatic Neoplasms/pathology ; E2F Transcription Factors/genetics ; E2F Transcription Factors/metabolism ; Cell Line, Tumor ; Gene Expression Regulation, Neoplastic
Chemical Substances	Protein Kinases (EC 2.7.-) ; Adenosine Triphosphatases (EC 3.6.1.-) ; Toyocamycin (L7995C4D7F) ; E2F Transcription Factors
Language	English
Publishing date	2023-06-09
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2943-9
ISSN	1525-2191 ; 0002-9440
ISSN (online)	1525-2191
ISSN	0002-9440
DOI	10.1016/j.ajpath.2023.05.013
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Article ; Online: Predicting the Development of Renal Replacement Therapy Indications by Combining the Furosemide Stress Test and Chemokine (C-C Motif) Ligand 14 in a Cohort of Postsurgical Patients.

Meersch, Melanie / Weiss, Raphael / Gerss, Joachim / Albert, Felix / Gruber, Janik / Kellum, John A / Chawla, Lakhmir / Forni, Lui G / Koyner, Jay L / von Groote, Thilo / Zarbock, Alexander

Critical care medicine

2023 Volume 51, Issue 8, Page(s) 1033–1042

Abstract: ... Sample collection and measurement of different biomarkers (chemokine [C-C motif] ligand 14 [CCL14 ...

Abstract	Objectives: Optimal timing of renal replacement therapy (RRT) initiation in severe acute kidney injury (AKI) remains controversial. Initiation of treatment early in the course of AKI may lead to some patients undergoing unnecessary RRT, whereas delayed treatment is associated with increased mortality. This study aims to investigate whether the combination of the furosemide stress test (FST) and AKI-associated biomarkers can predict the development of indications for RRT. Design: Single-center, prospective, observational study. Setting: University Hospital of Muenster, Germany. Patients: Critically ill, postoperative patients with moderate AKI (Kidney Disease: Improving Global Outcomes stage 2) and risk factors for further progression (vasopressors and/or mechanical ventilation) receiving an FST. Interventions: Sample collection and measurement of different biomarkers (chemokine [C-C motif] ligand 14 [CCL14], neutrophil gelatinase-associated lipocalin, dipeptidyl peptidase 3). Measurement and main results: The primary endpoint was the development of greater than or equal to one predefined RRT indications (hyperkalemia [≥ 6 mmol/L], diuretic-resistant hypervolemia, high urea serum levels [≥ 150 mg/dL], severe metabolic acidosis [pH ≤ 7.15], oliguria [urinary output < 200 mL/12 hr], or anuria). Two hundred eight patients were available for the primary analysis with 108 having a negative FST (urine output < 200 mL in 2 hr following FST). Ninety-eight patients (47%) met the primary endpoint, 82% in the FST negative cohort. At the time of inclusion, the combination of a negative FST test and high urinary CCL14 levels had a significantly higher predictive value for the primary endpoint with an area under the receiver operating characteristic curve (AUC) of 0.87 (95% CI, 0.82-0.92) compared with FST or CCL14 alone (AUC, 0.79; 95% CI, 0.74-0.85 and AUC, 0.83; 95% CI, 0.77-0.89; p < 0.001, respectively). Other biomarkers showed lower AUCs. Conclusions: The combination of the FST with the renal biomarker CCL14 predicts the development of indications for RRT.
MeSH term(s)	Humans ; Furosemide/therapeutic use ; Prospective Studies ; Exercise Test/adverse effects ; Ligands ; Renal Replacement Therapy/adverse effects ; Lipocalin-2 ; Biomarkers ; Acute Kidney Injury/etiology ; Chemokines
Chemical Substances	Furosemide (7LXU5N7ZO5) ; Ligands ; Lipocalin-2 ; Biomarkers ; Chemokines
Language	English
Publishing date	2023-03-29
Publishing country	United States
Document type	Observational Study ; Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	197890-1
ISSN	1530-0293 ; 0090-3493
ISSN (online)	1530-0293
ISSN	0090-3493
DOI	10.1097/CCM.0000000000005849
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Article ; Online: Active site C

Kamariah, Neelagandan / Eisenhaber, Birgit / Eisenhaber, Frank / Grüber, Gerhard

Free radical biology & medicine

2018 Volume 118, Page(s) 59–70

Abstract: ... peroxynitrite, using a fully conserved peroxidatic cysteine (C ...

Abstract	Peroxiredoxins (Prxs) catalyse the rapid reduction of hydrogen peroxide, organic hydroperoxide and peroxynitrite, using a fully conserved peroxidatic cysteine (C
MeSH term(s)	Catalysis ; Catalytic Domain/physiology ; Cysteine/chemistry ; Escherichia coli ; Models, Molecular ; Oxidation-Reduction ; Peroxiredoxins/chemistry ; Protein Conformation
Chemical Substances	Peroxiredoxins (EC 1.11.1.15) ; Cysteine (K848JZ4886)
Language	English
Publishing date	2018-02-21
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	807032-5
ISSN	1873-4596 ; 0891-5849
ISSN (online)	1873-4596
ISSN	0891-5849
DOI	10.1016/j.freeradbiomed.2018.02.027
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Article ; Online: The protein C activator AB002 rapidly interrupts thrombus development in baboons.

Tucker, Erik I / Verbout, Norah G / Markway, Brandon D / Wallisch, Michael / Lorentz, Christina U / Hinds, Monica T / Shatzel, Joseph J / Pelc, Leslie A / Wood, David C / McCarty, Owen J T / Di Cera, Enrico / Gruber, András

Blood

2020 Volume 135, Issue 9, Page(s) 689–699

Abstract: ... of protein C, which downregulates thrombin generation by enzymatically inactivating factors Va and VIIIa ... toward protein C. Although animal studies have demonstrated that WE thrombin acts as an anticoagulant ... through activated protein C (APC) generation, the observed limited systemic anticoagulation does not fully explain ...

Abstract	Although thrombin is a key enzyme in the coagulation cascade and is required for both normal hemostasis and pathologic thrombogenesis, it also participates in its own negative feedback via activation of protein C, which downregulates thrombin generation by enzymatically inactivating factors Va and VIIIa. Our group and others have previously shown that thrombin's procoagulant and anticoagulant activities can be effectively disassociated to varying extents through site-directed mutagenesis. The thrombin mutant W215A/E217A (WE thrombin) has been one of the best characterized constructs with selective activity toward protein C. Although animal studies have demonstrated that WE thrombin acts as an anticoagulant through activated protein C (APC) generation, the observed limited systemic anticoagulation does not fully explain the antithrombotic potency of this or other thrombin mutants. AB002 (E-WE thrombin) is an investigational protein C activator thrombin analog in phase 2 clinical development (clinicaltrials.gov NCT03963895). Here, we demonstrate that this molecule is a potent enzyme that is able to rapidly interrupt arterial-type thrombus propagation at exceedingly low doses (<2 µg/kg, IV), yet without substantial systemic anticoagulation in baboons. We demonstrate that AB002 produces APC on platelet aggregates and competitively inhibits thrombin-activatable fibrinolysis inhibitor (carboxypeptidase B2) activation in vitro, which may contribute to the observed in vivo efficacy. We also describe its safety and activity in a phase 1 first-in-human clinical trial. Together, these results support further clinical evaluation of AB002 as a potentially safe and effective new approach for treating or preventing acute thrombotic and thromboembolic conditions. This trial was registered at www.clinicaltrials.gov as #NCT03453060.
MeSH term(s)	Adult ; Animals ; Double-Blind Method ; Fibrinolytic Agents/pharmacology ; Humans ; Middle Aged ; Papio ; Protein C/drug effects ; Recombinant Proteins/pharmacology ; Thrombin/analogs & derivatives ; Thrombosis/prevention & control
Chemical Substances	Fibrinolytic Agents ; Protein C ; Recombinant Proteins ; Thrombin (EC 3.4.21.5)
Language	English
Publishing date	2020-11-30
Publishing country	United States
Document type	Clinical Trial, Phase I ; Journal Article ; Randomized Controlled Trial ; Research Support, N.I.H., Extramural
ZDB-ID	80069-7
ISSN	1528-0020 ; 0006-4971
ISSN (online)	1528-0020
ISSN	0006-4971
DOI	10.1182/blood.2019002771
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