Search Results - "Panteleev, Sergey V"

Conformational Dynamics and Stability of Bilayers Formed by Mycolic Acids from the Mycobacterium tuberculosis Outer Membrane by Savintseva, Liana A, Steshin, Ilya S, Avdoshin, Alexander A, Panteleev, Sergey V, Rozhkov, Alexey V, Shirokova, Ekaterina A, Livshits, Grigory D, Vasyankin, Alexander V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…Bilayers of mycolic acids (MAs) form the outer membrane of that has high strength and extremely low permeability for external molecules (including…”
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Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study by Vasyankin, Alexander V, Panteleev, Sergey V, Steshin, Ilya S, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of new drug-resistant strains of the tuberculosis pathogen (Mtb) is a new challenge for modern medicine. Its resistance capacity is closely…”
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Free Energy Barriers for Passive Drug Transport through the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study by Steshin, Ilya S, Vasyankin, Alexander V, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Panteleev, Sergey V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of multi-drug-resistant tuberculosis strains poses a significant challenge to modern medicine. The development of new antituberculosis drugs is…”
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How Many Isomers Do Metallic Clusters Have? Case of Magnesium Clusters of up to 55 Atoms by Ignatov, Stanislav K, Belyaev, Sergey N, Panteleev, Sergey V, Masunov, Artëm E

“…About 9000 structures of magnesium clusters Mg n (n = 2–13) generated via different methods were optimized at the DFT levels in order to estimate the number of…”
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Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO2 + H Reaction Kinetics by Panteleev, Sergey V, Masunov, Artëm E, Vasu, Subith S

“…Oxy-fuel combustion technology holds a great promise in both increasing the efficiency of the energy conversion and reducing environmental impact. However,…”
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Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3 by Wang, Chun-Hung, Panteleev, Sergey V, Masunov, Artëm E, Allison, Timothy C, Chang, Sungho, Lim, Chansun, Jin, Yuin, Vasu, Subith S

“…Fossil fuel oxy-combustion is an emerging technology where the habitual nitrogen diluent is replaced by high-pressure supercritical CO2 (sCO2), which increases…”
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Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH3 + HO2 → CH3O + OH Reaction Kinetics by Panteleev, Sergey V, Masunov, Artëm E, Vasu, Subith S

“…The kinetics of reaction CH3 + HO2 → CH3O + OH in supercritical carbon dioxide media at pressures from 0.3 to 1000 atm in the temperature range (600–1600) K…”
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Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH 3 + HO 2 → CH 3 O + OH Reaction Kinetics by Panteleev, Sergey V, Masunov, Artëm E, Vasu, Subith S

“…The kinetics of reaction CH + HO → CH O + OH in supercritical carbon dioxide media at pressures from 0.3 to 1000 atm in the temperature range (600-1600) K was…”
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Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO 2 + H Reaction Kinetics by Panteleev, Sergey V, Masunov, Artëm E, Vasu, Subith S

“…Oxy-fuel combustion technology holds a great promise in both increasing the efficiency of the energy conversion and reducing environmental impact. However,…”
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Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C 2 H 6 ⇌ CH 3 + CH 3 by Wang, Chun-Hung, Panteleev, Sergey V, Masunov, Artëm E, Allison, Timothy C, Chang, Sungho, Lim, Chansun, Jin, Yuin, Vasu, Subith S

“…Fossil fuel oxy-combustion is an emerging technology where the habitual nitrogen diluent is replaced by high-pressure supercritical CO (sCO ), which increases…”
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Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination by Panteleev, Sergey V., Masunov, Artëm E., Vasu, Subith S.

“…Fossil fuel oxy-combustion is an emergent technology where habitual nitrogen diluent is replaced by high pressure (supercritical) carbon dioxide. The…”
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Structural, electronic, thermodynamic and spectral properties of Mgn (n=2–31) clusters. A DFT study by Belyaev, Sergey N., Panteleev, Sergey V., Ignatov, Stanislav K., Razuvaev, Alexey G.

“…[Display omitted] •The clusters Mg2–Mg31 in singlet and triplet states are studied using the DFT method.•Structural, thermodynamic and spectral parameters of…”
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Structure and properties of subnanosized magnesium clusters at correlated ab initio levels by Ignatov, Stanislav K., Panteleev, Sergey V., Masunov, Artëm E.

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Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the IMycobacterium tuberculosis/I Outer Membrane: A Molecular Dynamics Study by Vasyankin, Alexander V, Panteleev, Sergey V, Steshin, Ilya S, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of new drug-resistant strains of the tuberculosis pathogen Mycobacterium tuberculosis (Mtb) is a new challenge for modern medicine. Its…”
Get full text

Free Energy Barriers for Passive Drug Transport through the IMycobacterium tuberculosis/I Outer Membrane: A Molecular Dynamics Study by Steshin, Ilya S, Vasyankin, Alexander V, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Panteleev, Sergey V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of multi-drug-resistant tuberculosis strains poses a significant challenge to modern medicine. The development of new antituberculosis drugs is…”
Get full text

Conformational Dynamics and Stability of Bilayers Formed by Mycolic Acids from the IMycobacterium tuberculosis/I Outer Membrane by Savintseva, Liana A, Steshin, Ilya S, Avdoshin, Alexander A, Panteleev, Sergey V, Rozhkov, Alexey V, Shirokova, Ekaterina A, Livshits, Grigory D, Vasyankin, Alexander V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…Bilayers of mycolic acids (MAs) form the outer membrane of Mycobacterium tuberculosis that has high strength and extremely low permeability for external…”
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Quantum-chemical study of the Grignard reaction mechanism within the cluster model of reaction center by Panteleev, Sergey V., Ignatov, Stanislav K., Maslennikov, Stanislav V., Spirina, Irina V., Razuvaev, Alexey G., Belyaev, Sergey N.

“…[Display omitted] ► The Grignard reagent (EtMgBr) formation was studied using DFT method. ► The magnesium oxidation rate correlates with oxidizer’s adsorption…”
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