Výsledky vyhľadávania - "Šebesta, Filip"

Tryptophan to Tryptophan Hole Hopping in an Azurin Construct Autor Melčák, Martin, Šebesta, Filip, Heyda, Jan, Gray, Harry B, Záliš, Stanislav, Vlček, Antonín

“…Electron transfer (ET) between neutral and cationic tryptophan residues in the azurin construct [Re (H126)(CO) (dmp)](W124)(W122)Cu (dmp = 4,7-Me…”
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Real-Time Tracking of Photoinduced Metal-Metal Bond Formation in a d8d8 Di-Iridium Complex by Vibrational Coherence and Femtosecond Stimulated Raman Spectroscopy Autor Kloz, Miroslav, Dostál, Jakub, Mukherjee, Atripan, Pižl, Martin, Šebesta, Filip, Hill, Michael G, Gray, Harry B, Záliš, Stanislav, Vlček, Antonín

“…We report real-time dynamics of photoinduced metal-metal bond formation acquired from ultrafast time-resolved stimulated emission and femtosecond stimulated…”
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Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants Autor Špačková, Nad'a, Trošanová, Zuzana, Šebesta, Filip, Jansen, Séverine, Burda, Jaroslav V, Srb, Pavel, Zachrdla, Milan, Žídek, Lukáš, Kozelka, Jiří

“…Water molecules can interact with aromatic moieties using either their O-H bonds or their lone-pairs of electrons. In proteins, water-π interactions have been…”
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Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study Autor Šebesta, Filip, Baxová, Katarína, Burda, Jaroslav V

“…Redox potentials of the Pt(IV) complexes, such as satraplatin, tetraplatin, and several others, are determined at the density functional theory (DFT) level…”
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pH control of the reaction mechanism: interactions of the Au(I)-NHC complex with thioredoxin reductase (modeled by cysteine and selenocysteine); ab initio and DFT calculations Autor Šebesta, Filip, Nguen, Man Thi Hong, Munzarová, Markéta, Burda, Jaroslav V

“…Interactions of Cys and Sec amino acids with a simple model of the Au(I)-NHC complex were explored using DFT functionals and post-HF methods. In addition to…”
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Photoinduced hole hopping through tryptophans in proteins Autor Záliš, Stanislav, Heyda, Jan, Šebesta, Filip, Winkler, Jay R, Gray, Harry B, Vlček, Antonín

“…Hole hopping through tryptophan/tyrosine chains enables rapid unidirectional charge transport over long distances. We have elucidated structural and dynamical…”
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Interactions of Ascorbic Acid with Satraplatin and its trans Analog JM576: DFT Computational Study Autor Šebesta, Filip, Burda, Jaroslav V.

“…Knowledge of the mechanisms for the reduction of PtIV anticancer prodrugs is of great importance, since the reduction process is considered as a necessary step…”
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Side Reactions with an Equilibrium Constraint: Detailed Mechanism of the Substitution Reaction of Tetraplatin with dGMP as a Starting Step of the Platinum(IV) Reduction Process Autor Šebesta, Filip, Burda, Jaroslav V

“…Two possible pathways of the substitution reaction within the reduction process of the Pt (DACH)Cl by dGMP are compared: associative reaction course and…”
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Single-step purification and characterization of Pseudomonas aeruginosa azurin Autor Riegerová, Petra, Horváth, Matej, Šebesta, Filip, Sýkora, Jan, Šulc, Miroslav, Vlček, Antonín

“…Azurin is a small periplasmic blue copper protein found in bacterial strains such as Pseudomonas and Alcaligenes where it facilitates denitrification. Azurin…”
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Study on electronic properties, thermodynamic and kinetic parameters of the selected platinum(II) derivatives interacting with guanine Autor Šebesta, Filip, Burda, Jaroslav V.

“…Interaction of hydrated forms of several potential anticancer agents (PtCl2(diaminocyclohexane), trans-[PtCl2(NH3)(thiazole)], cis-[PtCl2(NH3)(piperidine)],…”
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Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields Autor Šebesta, Filip, Sláma, Vladislav, Melcr, Josef, Futera, Zdeněk, Burda, Jaroslav V

“…Force-field parameters of the first row transition metals together with a few additional common elements such as those from the second (Rh, Ru) and third (Hg,…”
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Reduction Process of Tetraplatin in the Presence of Deoxyguanosine Monophosphate (dGMP): A Computational DFT Study Autor Šebesta, Filip, Burda, Jaroslav V.

“…The reduction mechanism of [PtIV(dach)Cl4] (dach=diaminocyclohexyl) in the presence of dGMP was studied. The first step is substitution of a chloro ligand by…”
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A new grand-canonical potential for the thermodynamic description of the reactions in solutions with constant pH Autor Zimmermann, Tomáš, Šebesta, Filip, Burda, Jaroslav V.

“…[Display omitted] •Legendre transformation makes reaction free energy dependent on pH of the solution.•For the different pH, different sites on the target…”
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QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH Autor Šebesta, Filip, Šebera, Jakub, Sychrovský, Vladimír, Tanaka, Yoshiyuki, Burda, Jaroslav V.

“…The formation of the Hg–N3(T) bond between the 1‐methylthymine (T) molecule and the hydrated Hg2+ cation was explored with the combined quantum…”
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Determination of Amino Acids' pKa: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals Autor Šebesta, Filip, Sovová, Žofie, Burda, Jaroslav V

“…Protonation states of molecules significantly influence the thermodynamics and kinetics of chemical reactions. This is especially important in biochemical…”
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Determination of Amino Acids' p K a : Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals Autor Šebesta, Filip, Sovová, Žofie, Burda, Jaroslav V

“…Protonation states of molecules significantly influence the thermodynamics and kinetics of chemical reactions. This is especially important in biochemical…”
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The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study Autor Šebesta, Filip, Brela, Mateusz Z, Diaz, Silvia, Miranda, Sebastian, Murray, Jane S, Gutiérrez‐Oliva, Soledad, Toro‐Labbé, Alejandro, Michalak, Artur, Burda, Jaroslav V

“…This study involves the intramolecular proton transfer (PT) process on a thymine nucleobase between N3 and O2 atoms. We explore a mechanism for the PT assisted…”
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Cover Feature: Interactions of Ascorbic Acid with Satraplatin and its trans Analog JM576: DFT Computational Study (Eur. J. Inorg. Chem. 13/2018) Autor Šebesta, Filip, Burda, Jaroslav V.

“…The Cover Feature shows the theoretical possibility that a satraplatin–platinum(IV) complex can be reduced by ascorbic acid in a cellular environment…”
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Real-Time Tracking of Photoinduced Metal-Metal Bond Formation in a d 8 d 8 Di-Iridium Complex by Vibrational Coherence and Femtosecond Stimulated Raman Spectroscopy Autor Kloz, Miroslav, Dostál, Jakub, Mukherjee, Atripan, Pižl, Martin, Šebesta, Filip, Hill, Michael G, Gray, Harry B, Záliš, Stanislav, Vlček, Antonín

“…We report real-time dynamics of photoinduced metal-metal bond formation acquired from ultrafast time-resolved stimulated emission and femtosecond stimulated…”
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