Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors
Khrenova, Maria G, Tsirelson, Vladimir G, Nemukhin, Alexander V
Published in Physical chemistry chemical physics : PCCP (08.09.2020)
Published in Physical chemistry chemical physics : PCCP (08.09.2020)
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Journal Article
Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study
Mulashkina, Tatiana I., Kulakova, Anna M., Khrenova, Maria G.
Published in Journal of chemical information and modeling (23.09.2024)
Published in Journal of chemical information and modeling (23.09.2024)
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Journal Article
Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase
Khrenova, Maria G, Kulakova, Anna M, Nemukhin, Alexander V
Published in Journal of chemical information and modeling (22.03.2021)
Published in Journal of chemical information and modeling (22.03.2021)
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Journal Article
The explicit role of electron exchange in the hydrogen bonded molecular complexes
Levina, Elena O., Khrenova, Maria G., Tsirelson, Vladimir G.
Published in Journal of computational chemistry (05.05.2021)
Published in Journal of computational chemistry (05.05.2021)
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Journal Article
Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase
Krivitskaya, Alexandra V, Khrenova, Maria G, Nemukhin, Alexander V
Published in Molecules (Basel, Switzerland) (17.10.2021)
Published in Molecules (Basel, Switzerland) (17.10.2021)
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Journal Article
Modeling the Transient Kinetics of the L1 Metallo-β-Lactamase
Khrenova, Maria G, Nemukhin, Alexander V
Published in The journal of physical chemistry. B (01.02.2018)
Published in The journal of physical chemistry. B (01.02.2018)
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Journal Article
Multiscale Simulations of the Covalent Inhibition of the SARS-CoV‑2 Main Protease: Four Compounds and Three Reaction Mechanisms
Grigorenko, Bella L., Polyakov, Igor V., Khrenova, Maria G., Giudetti, Goran, Faraji, Shirin, Krylov, Anna I., Nemukhin, Alexander V.
Published in Journal of the American Chemical Society (21.06.2023)
Published in Journal of the American Chemical Society (21.06.2023)
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Journal Article
Keto‐enol tautomerism from the electron delocalization perspective
Levina, Elena O., Khrenova, Maria G., Astakhov, Andrey A., Tsirelson, Vladimir G.
Published in Journal of computational chemistry (05.06.2022)
Published in Journal of computational chemistry (05.06.2022)
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Journal Article