Мария Григорьевна Хренова

Публикации за последние 5 лет:

• Ilgova Ekaterina, Galkin Simon, Khrenova Maria, Serebryakova Marina, Gottikh Marina, Anisenko Andrey Complex of HIV-1 Integrase with Cellular Ku Protein: Interaction Interface and Search for Inhibitors. //International Journal of Molecular Sciences. – 2022. – Т. 23. – №. 6. – С. .
• Grigorenko Vitaly G., Khrenova Maria G., Andreeva Irina P., Rubtsova Maya Yu, Lev Anastasia I., Novikova Tatiana S., Detusheva Elena V., Fursova Nadezhda K., Dyatlov Ivan A., Egorov Alexey M. Drug Repurposing of the Unithiol: Inhibition of Metallo-β-Lactamases for the Treatment of Carbapenem-Resistant Gram-Negative Bacterial Infections. //International Journal of Molecular Sciences. – 2022. – Т. 23. – №. 3. – С. .
• Levina Elena O., Khrenova Maria G., Astakhov Andrey A., Tsirelson Vladimir G. Keto-enol tautomerism from the electron delocalization perspective. //Journal of Computational Chemistry. – 2022. – Т. . – №. . – С. .
• Gavshina A. V., Marynich N. K., Khrenova M. G., Solovyev I. D., Savitsky A. P. The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti. //Scientific Reports. – 2021. – Т. 11. – №. 1. – С. .
• Subach Oksana M., Vlaskina Anna V., Agapova Yuliya K., Dorovatovskii Pavel V., Nikolaeva Alena Y., Ivashkina Olga I., Popov Vladimir O., Piatkevich Kiryl D., Khrenova Maria G., Smirnova Tatiana A., Boyko Konstantin M., Subach Fedor V. Lssmscarlet, dcyrfp2s, dcyofp2s and crispred2s, genetically encoded red fluorescent proteins with a large stokes shift. //International Journal of Molecular Sciences. – 2021. – Т. 22. – №. 23. – С. .
• Khrenova Maria G., Mulashkin Fedor D., Nemukhin Alexander V. Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation. //Journal of Chemical Information and Modeling. – 2021. – Т. 61. – №. 10. – С. 5125-5132.
• Krivitskaya Alexandra V., Khrenova Maria G., Nemukhin Alexander V. Two sides of quantum-based modeling of enzyme-catalyzed reactions: Mechanistic and electronic structure aspects of the hydrolysis by glutamate carboxypeptidase. //Molecules. – 2021. – Т. 26. – №. 20. – С. .
• Meteleshko Yu I., Khrenova M. G., Nemukhin A. V. Computer Modeling of Structures of Reversibly Switchable Fluorescent Proteins with LOV Domains. //Crystallography Reports. – 2021. – Т. 66. – №. 5. – С. 815-818.
• Khrenova Maria G., Grigorenko Bella L., Nemukhin Alexander V. Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger. //ACS Catalysis. – 2021. – Т. 11. – №. 15. – С. 8985-8998.
• Bakunova Alina K., Nikolaeva Alena Yu, Rakitina Tatiana V., Isaikina Tatiana Y., Khrenova Maria G., Boyko Konstantin M., Popov Vladimir O., Bezsudnova Ekaterina Yu The uncommon active site of d‐amino acid transaminase from haliscomenobacter hydrossis: Biochemical and structural insights into the new enzyme. //Molecules. – 2021. – Т. 26. – №. 16. – С. .
• Khrenova Maria G., Bulavko Egor S., Mulashkin Fedor D., Nemukhin Alexander V. Mechanism of guanosine triphosphate hydrolysis by the visual proteins arl3-rp2: Free energy reaction profiles computed with ab initio type qm/mm potentials. //Molecules. – 2021. – Т. 26. – №. 13. – С. .
• Levina Elena O., Khrenova Maria G., Tsirelson Vladimir G. The explicit role of electron exchange in the hydrogen bonded molecular complexes. //Journal of Computational Chemistry. – 2021. – Т. 42. – №. 12. – С. 870-882.
• Kulakova A. M., Khrenova M. G. Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors. //Russian Journal of Physical Chemistry B. – 2021. – Т. 15. – №. 3. – С. 394-398.
• Khrenova Maria G., Soloveva Anastasia Yu, Varfolomeeva Larisa A., Tikhonova Tamara V., Popov Vladimir O. The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase. //Mendeleev Communications. – 2021. – Т. 31. – №. 3. – С. 373-375.
• Kapusta Dmitry P., Mulashkin Fedor D., Khrenova Maria G. Keto-enol tautomerism of the 4,5-dimethyl-2-(2′-hydroxyphenyl)imidazole in water solution: Modeling equilibrium between neutral forms and accurate assignment of the absorption bands. //International Journal of Quantum Chemistry. – 2021. – Т. 121. – №. 8. – С. .
• Khrenova Maria G., Kulakova Anna M., Nemukhin Alexander V. 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. //Journal of Chemical Information and Modeling. – 2021. – Т. 61. – №. 3. – С. 1215-1225.
• Kulakova Anna M., Khrenova Maria G. Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis. //Mendeleev Communications. – 2021. – Т. 31. – №. 2. – С. 185-187.
• Khrenova Maria G., Levina Elena O., Tsirelson Vladimir G. Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo-β-lactamase: Efficient and reliable QSPR equations. //International Journal of Quantum Chemistry. – 2021. – Т. 121. – №. 4. – С. .
• Kulakova A. M., Khrenova M. G., Nemukhin A. V. Molecular mechanism of chromogenic substrate hydrolysis in the active site of human carboxylesterase-1. //Biomeditsinskaya Khimiya. – 2021. – Т. 67. – №. 3. – С. 300-305.
• Krivitskaya Alexandra V., Khrenova Maria G. Boronic acids as prospective inhibitors of metallo-β-lactamases: Efficient chemical reaction in the enzymatic active site revealed by molecular modeling. //Molecules. – 2021. – Т. 26. – №. 7. – С. .
• Levina Elena O., Khrenova Maria G. Metallo-β-Lactamases: Influence of the Active Site Structure on the Mechanisms of Antibiotic Resistance and Inhibition. //Biochemistry (Moscow). – 2021. – Т. 86. – №. . – С. S24-S37.
• Khrenova Maria G., Mulashkin Fedor D., Bulavko Egor S., Zakharova Tatiana M., Nemukhin Alexander V. Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores. //Journal of Chemical Information and Modeling. – 2020. – Т. 60. – №. 12. – С. 6288-6297.
• Khrenova Maria G., Tsirelson Vladimir G., Nemukhin Alexander V. Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors. //Physical Chemistry Chemical Physics. – 2020. – Т. 22. – №. 34. – С. 19069-19079.
• Khrenova Maria G., Nemukhin Alexander V., Tsirelson Vladimir G. Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2. //Mendeleev Communications. – 2020. – Т. 30. – №. 5. – С. 583-585.
• Grigorenko B. L., Khrenova M. G., Kulakova A. M., Nemukhin A. V. Intermediates of the Autocatalytic Reaction of the Formation of a Chromophore in a Green Fluorescent Protein. //Russian Journal of Physical Chemistry B. – 2020. – Т. 14. – №. 3. – С. 457-461.
• Khrenova M. G., Zavyalova S. A., Bezsudnova E. Yu Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations. //Moscow University Chemistry Bulletin. – 2020. – Т. 75. – №. 3. – С. 167-171.
• Krivitskaya A. V., Pometun A. A., Parshin P. D., Khrenova M. G., Urlacher V. B., Tishkov V. I. Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium. //Moscow University Chemistry Bulletin. – 2020. – Т. 75. – №. 3. – С. 162-166.
• Kapusta D. P., Kulakova A. M., Khrenova M. G. Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2-hydroxyphenyl)imidazole. //Russian Journal of Physical Chemistry A. – 2020. – Т. 94. – №. 5. – С. 945-950.
• Levina E. O., Khrenova M. G., Tsirelson V. G. Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O–H···N Bond. //Russian Journal of Physical Chemistry A. – 2020. – Т. 94. – №. 5. – С. 925-932.
• Khrenova Maria G., Kulakova Anna M., Nemukhin Alexander V. Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRAS^G12C and ARS compounds. //Organic and Biomolecular Chemistry. – 2020. – Т. 18. – №. 16. – С. 3069-3081.
• Tikhonova Tamara V., Sorokin Dimitry Y., Hagen Wilfred R., Khrenova Maria G., Muyzer Gerard, Rakitina Tatiana V., Shabalin Ivan G., Trofimov Anton A., Tsallagov Stanislav I., Popov Vladimir O. Trinuclear copper biocatalytic center forms an active site of thiocyanate dehydrogenase. //Proceedings of the National Academy of Sciences of the United States of America. – 2020. – Т. 117. – №. 10. – С. 5280-5290.
• Kulakova A. M., Zakharova T. M., Mulashkin F. D., Terekhova E. O., Khrenova M. G. Estimation of Dissociation Constant of ARS-1620 Complex with KRAS^G12C Protein by Molecular Modeling. //Moscow University Chemistry Bulletin. – 2020. – Т. 75. – №. 2. – С. 72-76.
• Levina Elena O., Khrenova Maria G., Astakhov Andrey A., Tsirelson Vladimir G. Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase. //RSC Advances. – 2020. – Т. 10. – №. 15. – С. 8664-8676.
• Bartashevich Ekaterina V., Matveychuk Yury V., Mukhitdinova Svetlana E., Sobalev Sergey A., Khrenova Maria G., Tsirelson Vladimir G. The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties. //Theoretical Chemistry Accounts. – 2020. – Т. 139. – №. 2. – С. .
• Khrenova Maria G., Tsirelson Vladimir G., Nemukhin Alexander V. Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. //Supercomputing Frontiers and Innovations. – 2020. – Т. 7. – №. 3. – С. 33-40.
• Kulakova Anna M., Popinako Anna V., Khrenova Maria G. Large-Scale Prediction of the ARS Family Inhibitors of the Oncogenic KRAS^G12C Mutant. //Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). – 2020. – Т. 11958 LNCS. – №. . – С. 348-355.
• Kulakova A. M., Khrenova M. G., Nemukhin A. V. Structure and dynamics of photoactivatable adenylyl cyclase. //Russian Chemical Bulletin. – 2019. – Т. 68. – №. 11. – С. 1991-1996.
• Khrenova M. G., Kots E. D., Kulakova A. M., Nemukhin A. V. Reconstructing the Electron Density of Intermediates of the Hydrolysis of N-Acetylaspartate by Aspartoacylase. //Russian Journal of Physical Chemistry A. – 2019. – Т. 93. – №. 10. – С. 1873-1879.
• Khrenova Maria G., Tsirelson Vladimir G. The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase. //Mendeleev Communications. – 2019. – Т. 29. – №. 5. – С. 492-494.
• Nemukhin Alexander V., Grigorenko Bella L., Khrenova Maria G., Krylov Anna I. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes. //Journal of Physical Chemistry B. – 2019. – Т. 123. – №. 29. – С. 6133-6149.
• Khrenova Maria G., Nemukhin Alexander V., Tsirelson Vladimir G. Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore. //Chemical Physics. – 2019. – Т. 522. – №. . – С. 32-38.
• Kots Ekaterina D., Khrenova Maria G., Nemukhin Alexander V. Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. //Journal of Chemical Information and Modeling. – 2019. – Т. 59. – №. 5. – С. 2299-2308.
• Meteleshko Yu I., Nemukhin A. V., Khrenova M. G. Molecular Modeling of Photophysical Properties of Components of Förster Resonance Energy Transfer Pairs Containing Flavin-Based Fluorescent Proteins and Their Analogs. //Russian Journal of Physical Chemistry B. – 2019. – Т. 13. – №. 3. – С. 389-393.
• Khrenova M. G., Tomilko A. V., Tsirelson V. G. Electronic Steric Factors in the Active Site of Metallo-β-Lactamase and Reactivity of Cephalosporin Antibiotics. //Moscow University Chemistry Bulletin. – 2019. – Т. 74. – №. 3. – С. 106-110.
• Kapusta Dmitry P., Firsov Denis A., Khrenova Maria G., Grigorenko Bella L., Nemukhin Alexander V. Effect of solvation water shells on enzyme active sites in zinc-dependent hydrolases. //Structural Chemistry. – 2019. – Т. 30. – №. 2. – С. 481-488.
• Khrenova Maria G., Krivitskaya Alexandra V., Tsirelson Vladimir G. The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase. //New Journal of Chemistry. – 2019. – Т. 43. – №. 19. – С. 7329-7338.
• Meteleshko Yulia I., Nemukhin Alexander V., Khrenova Maria G. Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational study. //Photochemical and Photobiological Sciences. – 2019. – Т. 18. – №. 1. – С. 177-189.
• Kots Ekaterina D., Khrenova Maria G., Nemukhin Alexander V., Varfolomeev Sergei D. Aspartoacylase: A central nervous system enzyme. Structure, catalytic activity and regulation mechanisms. //Russian Chemical Reviews. – 2019. – Т. 88. – №. 1. – С. 1-26.