Search Results - "Luzhkov, Victor B."

Oxygen Atom Transfer in the Oxidation of Dimethyl Sulfoxide by Oxoammonium Cations by Sen’, Vasily D, Golubev, Valery A, Shilov, Gennadii V, Chernyak, Alexander V, Kurmaz, Vladimir A, Luzhkov, Victor B

“…Cyclic oxoammonium salts and DMSO are known as important reagents for their diverse and unique reactivity. In the present work, we have studied the reaction of…”
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Novel Type of Tetranitrosyl Iron Salt: Synthesis, Structure and Antibacterial Activity of Complex [FeL' 2 (NO) 2 ][FeL'L"(NO) 2 ] with L'-thiobenzamide and L"-thiosulfate by Sanina, Nataliya A, Starostina, Arina A, Utenyshev, Andrey N, Dorovatovskii, Pavel V, Emel'yanova, Nina S, Krapivin, Vladimir B, Luzhkov, Victor B, Mumyatova, Viktoriya A, Balakina, Anastasiya A, Terentiev, Alexei A, Aldoshin, Sergey M

“…In this work a new donor of nitric oxide (NO) with antibacterial properties, namely nitrosyl iron complex of [Fe(C H C-SNH ) (NO) ][Fe(C H C-SNH )(S O )(NO) ]…”
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Ligand Binding Affinities from MD Simulations by Åqvist, Johan, Luzhkov, Victor B, Brandsdal, Bjørn O

“…Simplified free energy calculations based on force field energy estimates of ligand−receptor interactions and thermal conformational sampling have emerged as a…”
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Ligand Binding to the Voltage-Gated Kv1.5 Potassium Channel in the Open State—Docking and Computer Simulations of a Homology Model by Andér, Martin, Luzhkov, Victor B., Åqvist, Johan

“…The binding of blockers to the human voltage-gated Kv1.5 potassium ion channel is investigated using a three-step procedure consisting of homology modeling,…”
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Virtual screening and bioassay study of novel inhibitors for dengue virus mRNA cap (nucleoside-2′ O)-methyltransferase by Luzhkov, Victor B., Selisko, Barbara, Nordqvist, Anneli, Peyrane, Frédéric, Decroly, Etienne, Alvarez, Karine, Karlen, Anders, Canard, Bruno, Åqvist, Johan

“…Using a combination of virtual screening and bioassay activity testing, a novel inhibitor of a flavivirus mRNA capping methyltransferase has been identified…”
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Computational Study of the Binding Affinity and Selectivity of the Bacterial Ammonium Transporter AmtB by Luzhkov, Victor B, Almlöf, Martin, Nervall, Martin, Åqvist, Johan

“…We report results from microscopic molecular dynamics and free energy perturbation simulations of substrate binding and selectivity for the Escherichia coli…”
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Mechanisms of tetraethylammonium ion block in the KcsA potassium channel by Luzhkov, Victor B, Åqvist, Johan

“…We report results from automated docking and microscopic molecular dynamics simulations of the tetraethylammonium (TEA) complexes with KcsA. Binding modes and…”
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Membrane Permeability of Modified Butyltriphenylphosphonium Cations by Rokitskaya, Tatyana I, Aleksandrova, Ekaterina V, Korshunova, Galina A, Khailova, Ljudmila S, Tashlitsky, Vadim N, Luzhkov, Victor B, Antonenko, Yuri N

“…The alkyltriphenylphosphonium (TPP) group is the most widely used vector targeted to mitochondria. Previously, the length of the alkyl linker was varied as…”
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Lipophilic ion aromaticity is not important for permeability across lipid membranes by Rokitskaya, Tatyana I., Kotova, Elena A., Luzhkov, Victor B., Kirsanov, Roman S., Aleksandrova, Ekaterina V., Korshunova, Galina A., Tashlitsky, Vadim N., Antonenko, Yuri N.

“…To clarify the contribution of charge delocalization in a lipophilic ion to the efficacy of its permeation through a lipid membrane, we compared the behavior…”
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Quantum chemical calculations of the one-electron oxidation potential of nitroxide spin labels in biologically active compounds by Krapivin, Vladimir B., Sen’, Vasily D., Luzhkov, Victor B.

“…[Display omitted] •Oxidation of nitroxides in water examined by theoretical calculations.•Inaccuracy in thermodynamic cycle approach revealed.•Structure of…”
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K +/Na + selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations by Luzhkov, Victor B, Åqvist, Johan

“…Microscopic molecular dynamics free energy perturbation calculations of the K +/Na + selectivity in the KcsA potassium channel, based on its experimental…”
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Calculation of PMF from the WHAM and FEP molecular dynamics simulations: Case study of the methane dimer in water by Luzhkov, Victor. B.

“…Combined use of the WHAM and the FEP method may be useful in PMF simulations of short parts of reaction pathways. Combined use of the weighted histogram…”
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Structural and Biochemical Analysis of Human Pathogenic Astrovirus Serine Protease at 2.0 Å Resolution by Speroni, Silvia, Rohayem, Jacques, Nenci, Simone, Bonivento, Daniele, Robel, Ivonne, Barthel, Julia, Luzhkov, Victor B., Coutard, Bruno, Canard, Bruno, Mattevi, Andrea

“…Astroviruses are single-stranded RNA viruses with a replication strategy based on the proteolytic processing of a polyprotein precursor and subsequent release…”
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Theoretical study of deuterium kinetic isotope effect in peroxidation of phenol and toluene by Luzhkov, Victor B.

“…Reaction mechanisms of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical are probed by theoretical calculations of deuterium kinetic…”
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Computational modelling of the open-state Kv1.5 ion channel block by bupivacaine by Luzhkov, Victor B, Nilsson, Johanna, Århem, Peter, Åqvist, Johan

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Structure–activity relationship for extracellular block of K+ channels by tetraalkylammonium ions by Luzhkov, Victor B, Österberg, Fredrik, Åqvist, Johan

“…External tetraalkylammonium ion binding to potassium channels is studied using microscopic molecular modelling methods and the experimental structure of the…”
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Computational study of the influence of solvent on (16)O/(18)O equilibrium isotope effects in phosphate deprotonation reactions by Kolmodin, Karin, Luzhkov, Victor B, Aqvist, Johan

“…Results from theoretical calculations of (16)O/(18)O equilibrium isotope effects (EIEs) on deprotonation of phosphate and methyl phosphate monoanions as well…”
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Computational Study of the Influence of Solvent on 16O/18O Equilibrium Isotope Effects in Phosphate Deprotonation Reactions by Kolmodin, Karin, Luzhkov, Victor B, Åqvist, Johan

“…Results from theoretical calculations of 16O/18O equilibrium isotope effects (EIEs) on deprotonation of phosphate and methyl phosphate monoanions as well as…”
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Empirical valence bond study of radical reactions: hydrogen atom transfer in peroxidation of phenol by Luzhkov, Victor B.

“…The use of free energy perturbation empirical valence bond (FEP/EVB) molecular dynamics technique for microscopic modeling of atom exchange reactions is…”
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Thio ligand binding in dinitrosyl iron-sulfur complexes: Quantitative structure–activity relationships by Luzhkov, Victor B., Krapivin, Vladimir B., Sanina, Natalia A., Aldoshin, Sergey M.

“…[Display omitted] •DFT calculations of the Fe–S bond energies in dinitrosyl-iron-sulfur complexes (DNIC)•QSAR between the Fe–S bond energies and the reactivity…”
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