Search Results - "Srnec, Martin"

Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity by Bím, Daniel, Maldonado-Domínguez, Mauricio, Rulíšek, Lubomír, Srnec, Martin

“…Hydrogen atom abstraction (HAA) reactions are cornerstones of chemistry. Various (metallo)enzymes performing the HAA catalysis evolved in nature and inspired…”
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M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes by Andris, Erik, Navrátil, Rafael, Jašík, Juraj, Srnec, Martin, Rodríguez, Mònica, Costas, Miquel, Roithová, Jana

“…Terminal oxo complexes of late transition metals are frequently proposed reactive intermediates. However, they are scarcely known beyond Group 8. Using mass…”
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Geometric and Electronic Structure Contributions to Function in Non-heme Iron Enzymes by Solomon, Edward I, Light, Kenneth M, Liu, Lei V, Srnec, Martin, Wong, Shaun D

“…Mononuclear non-heme Fe (NHFe) enzymes play key roles in DNA repair, the biosynthesis of antibiotics, the response to hypoxia, cancer therapy, and many other…”
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Experimentally Calibrated Analysis of the Electronic Structure of CuO+: Implications for Reactivity by Srnec, Martin, Navrátil, Rafael, Andris, Erik, Jašík, Juraj, Roithová, Jana

“…The CuO+ core is a central motif of reactive intermediates in copper‐catalysed oxidations occurring in nature. The high reactivity of CuO+ stems from a weak…”
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Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species by Bím, Daniel, Rulíšek, Lubomír, Srnec, Martin

“…Despite the growing number of reported FeIVO complexes, an unambiguous experimental characterization of their redox properties, such as one-electron reduction…”
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Experimental Evidence and Mechanistic Description of the Phenolic H‑Transfer to the Cu2O2 Active Site of oxy-Tyrosinase by Kipouros, Ioannis, Stańczak, Agnieszka, Dunietz, Eleanor M., Ginsbach, Jake W., Srnec, Martin, Rulíšek, Lubomír, Solomon, Edward I.

“…Tyrosinase is a ubiquitous coupled binuclear copper enzyme that activates O2 toward the regioselective monooxygenation of monophenols to catechols via a…”
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Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2 by Wong, Shaun D., Srnec, Martin, Matthews, Megan L., Liu, Lei V., Kwak, Yeonju, Park, Kiyoung, Bell III, Caleb B., Alp, E. Ercan, Zhao, Jiyong, Yoda, Yoshitaka, Kitao, Shinji, Seto, Makoto, Krebs, Carsten, Bollinger, J. Martin, Solomon, Edward I.

“…Synchrotron-based nuclear resonance vibrational spectroscopy is used to characterize the reactive Fe( iv )=O intermediate of the halogenase SyrB2; the…”
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π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity by Srnec, Martin, Wong, Shaun D, England, Jason, Que, Lawrence, Solomon, Edward I

“…S = 2 Fe ᴵⱽ═O species are key intermediates in the catalysis of most nonheme iron enzymes. This article presents detailed spectroscopic and high-level…”
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Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF by Park, Kiyoung, Li, Ning, Kwak, Yeonju, Srnec, Martin, Bell, Caleb B, Liu, Lei V, Wong, Shaun D, Yoda, Yoshitaka, Kitao, Shinji, Seto, Makoto, Hu, Michael, Zhao, Jiyong, Krebs, Carsten, Bollinger, J. Martin, Solomon, Edward I

“…Binuclear non-heme iron enzymes activate O2 for diverse chemistries that include oxygenation of organic substrates and hydrogen atom abstraction. This process…”
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Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations by Chalupský, Jakub, Rokob, Tibor András, Kurashige, Yuki, Yanai, Takeshi, Solomon, Edward I, Rulíšek, Lubomír, Srnec, Martin

“…The results of density matrix renormalization group complete active space self-consistent field (DMRG-CASSCF) and second-order perturbation theory…”
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Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase by Bím, Daniel, Chalupský, Jakub, Culka, Martin, Solomon, Edward I, Rulíšek, Lubomír, Srnec, Martin

“…Full understanding of the catalytic action of non-heme iron (NHFe) and non-heme diiron (NHFe 2 ) enzymes is still beyond the grasp of contemporary…”
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On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase by Shleev, Sergey, Andoralov, Viktor, Falk, Magnus, Reimann, Curt T., Ruzgas, Tautgirdas, Srnec, Martin, Ryde, Ulf, Rulíšek, Lubomír

“…The catalytic cycle of multicopper oxidases (MCOs) involves intramolecular electron transfer (IET) from the Cu‐T1 copper ion, which is the primary site of the…”
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Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods by Heimdal, Jimmy, Kaukonen, Markus, Srnec, Martin, Rulíšek, Lubomír, Ryde, Ulf

“…We used two theoretical methods to estimate reduction potentials and acidity constants in Mn superoxide dismutase (MnSOD), namely combined quantum mechanical…”
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NRVS Studies of the Peroxide Shunt Intermediate in a Rieske Dioxygenase and Its Relation to the Native FeII O2 Reaction by Sutherlin, Kyle D, Rivard, Brent S, Böttger, Lars H, Liu, Lei V, Rogers, Melanie S, Srnec, Martin, Park, Kiyoung, Yoda, Yoshitaka, Kitao, Shinji, Kobayashi, Yasuhiro, Saito, Makina, Seto, Makoto, Hu, Michael, Zhao, Jiyong, Lipscomb, John D, Solomon, Edward I

“…The Rieske dioxygenases are a major subclass of mononuclear nonheme iron enzymes that play an important role in bioremediation. Recently, a high-spin…”
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Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods by Srnec, Martin, Aquilante, Francesco, Ryde, Ulf, Rulíšek, Lubomír

“…Manganese superoxide dismutases (MnSODs) are enzymes that convert two molecules of the poisonous superoxide radical into molecular oxygen and hydrogen…”
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Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes by Srnec, Martin, Chalupský, Jakub, Fojta, Miroslav, Zendlová, Lucie, Havran, Luděk, Hocek, Michal, Kývala, Mojmír, Rulíšek, Lubomír

“…Reduction potentials of several M2+/3+ (M = Ru, Os) octahedral complexes, namely, [M(H2O)6]2+/3+, [MCl6]4−/3−, [M(NH3)6]2+/3+, [M(en)3]2+/3+ [M(bipy)3]2+/3+,…”
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Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics by Wojdyla, Zuzanna, Srnec, Martin

“…Here, we demonstrate that the relationship between reactivity and thermodynamics in radical ligand transfer chemistry can be understood if this chemistry is…”
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Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Δ9 Desaturase by Srnec, Martin, Rokob, Tibor András, Schwartz, Jennifer K, Kwak, Yeonju, Rulíšek, Lubomír, Solomon, Edward I

“…Large-scale quantum and molecular mechanical methods (QM/MM) and QM calculations were carried out on the soluble Δ9 desaturase (Δ9D) to investigate various…”
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Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2 by Srnec, Martin, Solomon, Edward I

“…The ability of an FeIVO intermediate in SyrB2 to perform chlorination versus hydroxylation was computationally evaluated for different substrates that had…”
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Correction to “Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Non-Heme Iron Species” by Bím, Daniel, Rulíšek, Lubomír, Srnec, Martin

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