Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections von Polyakov, I. V, Grigorenko, B. L, Epifanovsky, E. M, Krylov, A. I, Nemukhin, A. V

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Energy profiles of the catalytic cycle of enzymatic reactions and factors determining enzymatic catalysis efficiency von Varfolomeev, S. D., Nemukhin, A. V., Khrenova, M. G., Grigorenko, B. L.

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Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2 von Nemukhin, A. V., Grigorenko, B. L., Lushchekina, S. V., Varfolomeev, S. D.

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Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins von Grigorenko, B. L., Nemukhin, A. V.

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Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir von Polyakov, I. V., Grigorenko, B. L., Nemukhin, A. V.

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The effect of oxidation on the electronic structure of the green fluorescent protein chromophore von Epifanovsky, E., Polyakov, I., Grigorenko, B., Nemukhin, A., Krylov, A. I.

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Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms von Lushchekina, S. V., Nemukhin, A. V., Polyakov, I. V., Masson, P., Varfolomeev, S. D., Grigorenko, B. L.

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Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins von Khrenova, M. G, Nemukhin, A. V, Grigorenko, B. L, Krylov, A. I, Domratcheva, T. M

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Intermediates of the Autocatalytic Reaction of the Formation of a Chromophore in a Green Fluorescent Protein von Grigorenko, B. L., Khrenova, M. G., Kulakova, A. M., Nemukhin, A. V.

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Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis von Polyakov, I. V., Kniga, A. E., Grigorenko, B. L., Nemukhin, A. V., Varfolomeev, S. D.

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Flexible effective fragment QM/MM method: Validation through the challenging tests von Nemukhin, A. V., Grigorenko, B. L., Topol, I. A., Burt, S. K.

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Mechanism of Metallo-β-Lactamase Inhibition by Oxacephalosporin Antibiotic von Khrenova, M. G., Kulakova, A. M., Grigorenko, B. L., Nemukhin, A. V.

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Quantum chemical modelling in the research of molecular mechanisms of enzymatic catalysis von Nemukhin, Alexander V, Grigorenko, B L, Lushchekina, S V, Varfolomeev, Sergei D

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Millimeter-Wave Donor-Acceptor-Doped DpHEMT von Pashkovskii, Andrey B., Bogdanov, Sergey A., Bakarov, Askhat K., Grigorenko, Alexandr B., Zhuravlev, K. S., Lapin, Vladimir G., Lukashin, Vladimir M., Rogachev, Ilya A., Tereshkin, Evgeniy V., Shcherbakov, Sergey V.

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Fracturing Behavior of Metalware Made of 30KhGSA Steel von Grigorenko, V. B., Morozova, L. V.

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Mechanism of the chemical step for the guanosine triphosphate (GTP) hydrolysis catalyzed by elongation factor Tu von Grigorenko, B.L., Shadrina, M.S., Topol, I.A., Collins, J.R., Nemukhin, A.V.

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The Mechanism of Deprotonation of the Amino Group of Glutamate upon Binding to N-Acetylglutamate Synthase von Blinova, A. R., Kulakova, A. M., Grigorenko, B. L.

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Computer modeling of the structure and spectra of fluorescent proteins von Nemukhin, A V, Grigorenko, B L, Savitsky, A P

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Applications of corrosion-resistant steel von Grigorenko, V. B.

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Simulated 18O kinetic isotope effects in enzymatic hydrolysis of guanosine triphosphate von Nemukhin, A. V., Shadrina, M. S., Grigorenko, B. L., Du, X.

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