The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study (English)
- New search for: Karnaukh, Elizabeth A.
- New search for: Bravaya, Ksenia B.
- New search for: Karnaukh, Elizabeth A.
- New search for: Bravaya, Ksenia B.
In:
Physical Chemistry Chemical Physics
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23
, 31
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16506-16515
;
2021
- Article (Journal) / Electronic Resource
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Title:The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study
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Contributors:Karnaukh, Elizabeth A. ( author ) / Bravaya, Ksenia B. ( author )
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Published in:Physical Chemistry Chemical Physics ; 23, 31 ; 16506-16515
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2021-08-12
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Size:10 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 23, Issue 31
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 16439
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Front cover| 2021
- 16440
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Inside front cover| 2021
- 16441
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Contents list| 2021
- 16458
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The π-hole revisitedPolitzer, Peter / Murray, Jane S. / Clark, Timothy et al. | 2021
- 16469
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Environment-friendly Cu-based thin film solar cells: materials, devices and charge carrier dynamicsXing, Chengcheng / Lei, Yan / Liu, Manying / Wu, Sixin / He, Weiwei / Zheng, Zhi et al. | 2021
- 16488
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Label-free methods for optical in vitro characterization of protein–protein interactionsSoltermann, Fabian / Struwe, Weston B. / Kukura, Philipp et al. | 2021
- 16501
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Can bulk nanobubbles be stabilized by electrostatic interaction?Wang, Shuo / Zhou, Limin / Gao, Yongxiang et al. | 2021
- 16506
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The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM studyKarnaukh, Elizabeth A. / Bravaya, Ksenia B. et al. | 2021
- 16516
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Non-innocent ligand flavone and curcumin inspired ruthenium photosensitizers for solar energy conversionLee, Nicholas A. / Ngo, Ken T. / Gilligan, Gerald E. / Lamberto, Massimilliano / Rochford, Jonathan et al. | 2021
- 16525
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Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screeningSingh, Anurag / Humeniuk, Alexander / Röhr, Merle I. S. et al. | 2021
- 16537
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Identity of the local and macroscopic dynamic elastic responses in supercooled 1-propanolWeigl, Peter / Hecksher, Tina / Dyre, Jeppe C. / Walther, Thoma / Blochowicz, Thoma et al. | 2021
- 16542
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Ultrafast Laplace NMR to study metal–ligand interactions in reversible polarisation transfer from parahydrogenTickner, Ben. J. / Zhivonitko, Vladimir V. / Telkki, Ville-Veikko et al. | 2021
- 16551
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A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]heliceneLiu, Yanli / Aranda, Daniel / Santoro, Fabrizio et al. | 2021
- 16564
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A structure activity relationship for ring closure reactions in unsaturated alkylperoxy radicalsVereecken, L. / Vu, G. / Wahner, A. / Kiendler-Scharr, A. / Nguyen, H. M. T. et al. | 2021
- 16577
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Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3Hinuma, Yoyo / Mine, Shinya / Toyao, Takashi / Maeno, Zen / Shimizu, Ken-ichi et al. | 2021
- 16594
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Structural effects on the bromination rate and selectivity of alkylbenzenes and alkoxybenzenes in aqueous solutionSchammel, Marella H. / Martin-Culet, Kayla R. / Taggart, Garrett A. / Sivey, John D. et al. | 2021
- 16611
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Simulated Raman spectra of bulk and low-dimensional phosphorus allotropesImpellizzeri, A. / Vorfolomeeva, A. A. / Surovtsev, N. V. / Okotrub, A. V. / Ewels, C. P. / Rybkovskiy, D. V. et al. | 2021
- 16623
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Symmetry mismatch controlled ferroelastic domain ordering and the functional properties of manganite films on cubic miscut substratesPaudel, Binod / Kang, Kyeong Tae / Sharma, Yogesh / Nakotte, Heinrich / Yarotski, Dmitry / Chen, Aiping et al. | 2021
- 16629
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Magnetically induced ring currents in naphthalene-fused heteroporphyrinoidsRauhalahti, Marku / Sundholm, Dage / Johansson, Mikael P. et al. | 2021
- 16635
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α-Synuclein conformations followed by vibrational optical activity. Simulation and understanding of the spectraKurochka, Andrii / Průša, Jiří / Kessler, Jiří / Kapitán, Josef / Bouř, Petr et al. | 2021
- 16646
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Role of low-energy electrons in the solubility switch of Zn-based oxocluster photoresist for extreme ultraviolet lithographyRohdenburg, Marku / Thakur, Neha / Cartaya, René / Castellanos, Sonia / Swiderek, Petra et al. | 2021
- 16658
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Vacancy engineering of WO3−x nanosheets for electrocatalytic NRR process – a first-principles studyLuo, Linfei / Wang, Bojun / Wang, Jianwei / Niu, Xiaobin et al. | 2021
- 16664
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Transport coefficients of isotopic mixtures of noble gases based on ab initio potentialsSharipov, Felix / Benites, Victor J. et al. | 2021
- 16675
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Mechanism of iron complexes catalyzed in the N-formylation of amines with CO2 and H2: the superior performance of N–H ligand methylated complexesShen, Xinyu / Wang, Wenjuan / Wang, Qiong / Liu, Jianbiao / Huang, Fang / Sun, Chuanzhi / Yang, Chong / Chen, Dezhan et al. | 2021
- 16690
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Optimization of the photo-orientation rate of an azobenzene-containing polymer based on a kinetic model of photoinduced orderingBogdanov, Alexey V. / Bobrovsky, Alexey Yu. / Vorobiev, Andrey Kh. et al. | 2021
- 16698
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Kinetic evidence for the transiently shifted acidity constant of histidine linked to paramagnetic tyrosine probed by intramolecular electron transfer in oxidized peptidesMorozova, Olga B. / Stass, Dmitri V. / Yurkovskaya, Alexandra V. et al. | 2021
- 16707
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Reduction of N2 to NH3 by TiO2-supported Ni cluster catalysts: a DFT studyYang, Huiru / Luo, Dan / Gao, Rui / Wang, Dandan / Li, Haibo / Zhao, Zhao / Feng, Ming / Chen, Zhongwei et al. | 2021
- 16718
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Protonation states at different pH, conformational changes and impact of glycosylation in synapsin IaMir, Sonia / Ashraf, Sajda / Saeed, Maria / Rahman, Atta-ur / Ul-Haq, Zaheer et al. | 2021
- 16730
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Time dependent reduced density matrix functional theory at strong correlation: insights from a two-site Anderson impurity modelDi Sabatino, Stefano / Verdozzi, Claudio / Romaniello, Pina et al. | 2021
- 16739
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The role of twisting in driving excited-state symmetry breaking and enhanced two-photon absorption in quadrupolar cationic pyridinium derivativesCesaretti, Alessio / Spalletti, Anna / Elisei, Fausto / Foggi, Paolo / Germani, Raimondo / Fortuna, Cosimo G. / Carlotti, Benedetta et al. | 2021
- 16754
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Interactions between a responsive microgel monolayer and a rigid colloid: from soft to hard interfacesBochenek, Steffen / McNamee, Cathy E. / Kappl, Michael / Butt, Hans-Juergen / Richtering, Walter et al. | 2021
- 16767
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Mapping the role of aromatic amino acids within a blue-light sensing LOV domainDing, Yonghong / Zhao, Ziyue / Matysik, Jörg / Gärtner, Wolfgang / Losi, Aba et al. | 2021
- 16776
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Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minimaFernandez, Francisco / Paz, Sergio Alexi / Otero, Manuel / Barraco, Daniel / Leiva, Ezequiel P. M. et al. | 2021
- 16785
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Improved lifetime and stability of copper species in hierarchical, copper-incorporated CuSAPO-34 verified by catalytic model reactionsSørli, Guro / Azim, Muhammad Mohsin / Rønning, Magnu / Mathisen, Karina et al. | 2021
- 16795
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Charge-transfer dynamics in van der Waals heterojunctions formed by thiophene-based semiconductor polymers and exfoliated franckeite investigated from resonantly core-excited electronsGarcia-Basabe, Yunier / Steinberg, David / Daminelli, Lara M. / Mendoza, Cesar D. / de Souza, E. A. Thoroh / Vicentin, Flavio C. / G. Larrudé, Duniesky et al. | 2021
- 16806
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Charge-transfer electronic states in organic solar cells: a TDDFT studyMarmolejo-Valencia, Andres F. / Mata-Pinzón, Zaahel / Amador-Bedolla, Carlo et al. | 2021
- 16816
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Decomposition of nitrous oxide in hydrated cobalt(i) clusters: a theoretical insight into the mechanistic roles of ligand-binding modesDemissie, Ephrem G. / Lam, Wing Ka / Thompson, Hayden / Tang, Wai Kit / Siu, Chi-Kit et al. | 2021
- 16827
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New complexes of liquid crystal discotic triphenylenes: induction of the double gyroid phaseOtmakhova, O. A. / Piryazev, A. A. / Bondarenko, G. N. / Shandryuk, G. A. / Maryasevskaya, A. V. / Merekalov, A. S. / Ivanov, D. A. / Talroze, R. V. et al. | 2021
- 16837
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Scouting for strong light–matter coupling signatures in Raman spectraTakele, Wassie Mersha / Piatkowski, Lukasz / Wackenhut, Frank / Gawinkowski, Sylwester / Meixner, Alfred J. / Waluk, Jacek et al. | 2021
- 16847
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Mixed-diphosphine-protected chiral undecagold clusters Au11(S,S-DIOP)4(rac-/R-/S-BINAP): effect of the handedness of BINAP on their chiroptical responsesSato, Yasuhiko / Yao, Hiroshi et al. | 2021
- 16855
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From water-rich to oil-rich gelled non-toxic microemulsionsPeng, Ke / Preisig, Natalie / Sottmann, Thoma / Stubenrauch, Cosima et al. | 2021
- 16868
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Polariton induced conical intersection and berry phaseFarag, Marwa H. / Mandal, Arkajit / Huo, Pengfei et al. | 2021
- 16880
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A flat-lying dimer as a key intermediate in NO reduction on Cu(100)Kuroishi, Kenta / Al Fauzan, Muhammad Rifqi / Pham, Thanh Ngoc / Wang, Yuelin / Hamamoto, Yuji / Inagaki, Kouji / Shiotari, Akitoshi / Okuyama, Hiroshi / Hatta, Shinichiro / Aruga, Tetsuya et al. | 2021
- 16888
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Theoretical study of spodium bonding in the active site of three Zn-proteins and several model systemsLlull, Rosa / Montalbán, Gaizca / Vidal, Ivan / Gomila, Rosa M. / Bauzá, Antonio / Frontera, Antonio et al. | 2021
- 16897
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Kinetic and thermodynamic stability comparison for the fibrillar form of small amyloid-β(1–42) oligomers using scaled molecular dynamicsSaha, Debasi / Jana, Biman et al. | 2021
- 16909
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Aggregation-induced negative differential resistance in graphene oxide quantum dotsSharma, Sonia / Cheng, Chieh-An / Santiago, Svette Reina Merden / Feria, Denice N. / Yuan, Chi-Tsu / Chang, Sheng-Hsiung / Lin, Tai-Yuan / Shen, Ji-Lin et al. | 2021
- 16915
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Characterizing hydrogen and tetrel bonds in clusters of CO2 with carboxylic acidsLi, Weixing / Melandri, Sonia / Evangelisti, Luca / Calabrese, Camilla / Vigorito, Annalisa / Maris, Assimo et al. | 2021
- 16923
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Deformation mechanism of a metal–organic framework glass under indentationQiao, Ang / To, Theany / Stepniewska, Malwina / Tao, Haizheng / Calvez, Laurent / Zhang, Xianghua / Smedskjaer, Morten M. / Yue, Yuanzheng et al. | 2021
- 16932
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Identification of beryllium fluoride complexes in mechanically distorted gels using quadrupolar split 9Be NMR spectra resolved with solution-state selective cross-polarizationRomanenko, Konstantin / Elliott, Stuart J. / Shubin, Aleksandr A. / Kuchel, Philip W. et al. | 2021
- 16942
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Bishop's hat silicene: a planar square silicon bilayer decorated with adatomsBorlido, Pedro / Marques, Miguel A. L. / Botti, Silvana et al. | 2021
- 16948
-
Effect of water nanoconfinement on the dynamic properties of paramagnetic colloidal complexesBergamasco, Luca / Morciano, Matteo / Fasano, Matteo et al. | 2021
- 16958
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Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion clusterHashimoto, Yu / Saito, Kohei / Takayanagi, Toshiyuki / Tachikawa, Hiroto et al. | 2021
- 16966
-
Polymer network formation mechanism of multifunctional poly(ethylene glycol)s in ionic liquid electrolyte with a lithium saltIshikawa, Asumi / Ikeda, Namie / Maeda, Shuichi / Fujii, Kenta et al. | 2021
- 16973
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Unraveling the computed non-least motion pathway for the homodimerization of superchameleonic isocyanides: the peculiar nonsymmetrical (F–NC)2 reactant complexMarin-Luna, Marta / Alajarin, Mateo et al. | 2021
- 16981
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Intercalation/deintercalation of solvated Mg2+ into/from graphite interlayersShimizu, Masahiro / Nakahigashi, Atsuhito / Arai, Susumu et al. | 2021
- 16989
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Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through ClR. Guimarães, Amanda / Barbosa, Rugles C. / Mora Tello, Ana Cristina / P. da Silva, Aldineia / A. Alves, Júlia M. / Palhares Maringolo, Milena / B. F. da Silva, Albérico et al. | 2021
- 16998
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Robustness and accuracy improvement of data processing with 2D neural networks for transient absorption dynamicsZhao, Ruixuan / Wu, Daxin / Wen, Jiao / Zhang, Qi / Zhang, Guanglei / Li, Jiebo et al. | 2021
- 17009
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Mechanical properties and thermal conductivity of newly introduced graphene-like borophanes: a reactive molecular dynamics studyDethan, Jacob F. N. et al. | 2021
- 17018
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Revisiting the glass transition temperature of water–glycerol mixtures in the bulk and confined in mesoporous silicaAngarita, Ivette / Mazzobre, Ma. Florencia / Corti, Horacio R. / Longinotti, Ma. Paula et al. | 2021
- 17026
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Proton transport mechanism and pathways in the superprotonic phase of M3H(AO4)2 solid acids from ab initio molecular dynamics simulationsMerinov, Boris V. / Morozov, Sergey I. et al. | 2021
- 17033
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Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructuresde Vargas, Douglas D. / Köhler, Mateus H. / Baierle, Rogério J. et al. | 2021
- 17041
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Ultra-wideband and wide-angle perfect solar energy absorber based on Ti nanorings surface plasmon resonanceZhou, Fengqi / Qin, Feng / Yi, Zao / Yao, Weitang / Liu, Zhimin / Wu, Xianwen / Wu, Pinghui et al. | 2021
- 17049
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Photophysical properties of 1,2,3,4,5-pentaarylcyclopentadienyl–hydrotris(indazolyl)borate ruthenium(ii) complexesGao, Sheng / Gisbert, Yohan / Erbland, Guillaume / Abid, Seifallah / Kammerer, Claire / Venturini, Alessandro / Rapenne, Gwénaël / Ventura, Barbara / Armaroli, Nicola et al. | 2021
- 17057
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Back cover| 2021