Machine Learning Prediction of Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds von Radchenko, Eugene V, Antonyan, Grigory V, Ignatov, Stanislav K, Palyulin, Vladimir A

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Conformational Dynamics and Stability of Bilayers Formed by Mycolic Acids from the Mycobacterium tuberculosis Outer Membrane von 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

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Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study von 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

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Free Energy Barriers for Passive Drug Transport through the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study von 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

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Synthesis, Molecular Docking, In Vitro and In Vivo Studies of Novel Dimorpholinoquinazoline-Based Potential Inhibitors of PI3K/Akt/mTOR Pathway von Zapevalova, Maria V., Shchegravina, Ekaterina S., Fonareva, Irina P., Salnikova, Diana I., Sorokin, Danila V., Scherbakov, Alexander M., Maleev, Alexander A., Ignatov, Stanislav K., Grishin, Ivan D., Kuimov, Alexander N., Konovalova, Maryia V., Svirshchevskaya, Elena V., Fedorov, Alexey Yu

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Quantum Chemical Study of the Initial Step of Ozone Addition to the Double Bond of Ethylene von Gadzhiev, Oleg B, Ignatov, Stanislav K, Krisyuk, Boris E, Maiorov, Alexey V, Gangopadhyay, Shruba, Masunov, Artëm E

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Adsorption of Glyoxal (CHOCHO) and Its UV Photolysis Products on the Surface of Atmospheric Ice Nanoparticles. DFT and Density Functional Tight-Binding Study von Ignatov, Stanislav K, Gadzhiev, Oleg B, Razuvaev, Alexey G, Masunov, Artëm E, Schrems, Otto

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Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited von Gadzhiev, Oleg B, Ignatov, Stanislav K, Gangopadhyay, Shruba, Masunov, Artëm E, Petrov, Alexander I

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An Unexpected Mechanism of Hydrosilylation by a Silyl Hydride Complex of Molybdenum von Khalimon, Andrey Y, Ignatov, Stanislav K, Simionescu, Razvan, Kuzmina, Lyudmila G, Howard, Judith A. K, Nikonov, Georgii I

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Unexpected polarization properties of sub-nanosized magnesium clusters von Ignatov, Stanislav K, Masunov, Artëm E

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Unusual Structure, Fluxionality, and Reaction Mechanism of Carbonyl Hydrosilylation by Silyl Hydride Complex [(ArN)Mo(H)(SiH2Ph)(PMe3)3] von Khalimon, Andrey Y., Ignatov, Stanislav K., Okhapkin, Andrey I., Simionescu, Razvan, Kuzmina, Lyudmila G., Howard, Judith A. K., Nikonov, Georgii I.

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Global Structure Optimization of Pt Clusters Based on the Modified Empirical Potentials, Calibrated using Density Functional Theory von Ignatov, Stanislav K, Razuvaev, Alexey G, Loginova, Anastasiia S, Masunov, Artëm E

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Dissolution of chitosan nanocrystals in aqueous media of different acidity. Molecular dynamic study von Naumov, Vladimir S., Ignatov, Stanislav K.

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Body Height of Children with Bronchial Asthma of Various Severities von Ignatov, Stanislav K., Bulgakova, Vilya A., Balabolkin, Ivan I., Khaletskaya, Olga V., Tush, Elena V., Geppe, Natalia A., Eliseeva, Tatyana I., Kubysheva, Nailya I.

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How Many Isomers Do Metallic Clusters Have? Case of Magnesium Clusters of up to 55 Atoms von Ignatov, Stanislav K, Belyaev, Sergey N, Panteleev, Sergey V, Masunov, Artëm E

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Nonclassical Titanocene Silyl Hydrides von Ignatov, Stanislav K., Rees, Nicholas H., Tyrrell, Ben R., Dubberley, Stuart R., Razuvaev, Alexei G., Mountford, Philip, Nikonov, Georgii I.

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Non-Innocent Behaviour of Imido Ligands in the Reactions of Silanes with Half-Sandwich Imido Complexes of Nb and V: A Silane/Imido Coupling Route to Compounds with Nonclassical Si... von Ignatov, Stanislav K., Rees, Nicholas H., Merkoulov, Alexei A., Dubberley, Stuart R., Razuvaev, Alexei G., Mountford, Philip, Nikonov, Georgii I.

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Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets von Naumov, Vladimir S., Loginova, Anastasiia S., Avdoshin, Alexander A., Ignatov, Stanislav K., Mayorov, Alexey V., Aradi, Bálint, Frauenheim, Thomas

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H/D exchange in N-heterocycles catalysed by an NHC-supported ruthenium complex von Mai, V. Hung, Gadzhiev, Oleg B, Ignatov, Stanislav K, Nikonov, Georgii I

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Synthesis and biological evaluation of novel non-racemic indole-containing allocolchicinoids von Shchegravina, Ekaterina S., Maleev, Alexander A., Ignatov, Stanislav K., Gracheva, Iuliia A., Stein, Andreas, Schmalz, Hans-Günther, Gavryushin, Andrey E., Zubareva, Anastasiya A., Svirshchevskaya, Elena V., Fedorov, Alexey Yu

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