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ORCIDMaria G. Khrenova
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2020 – today
- 2024
[j12]Tatiana I. Mulashkina, Anna M. Kulakova, Maria G. Khrenova:
Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study. J. Chem. Inf. Model. 64(18): 7035-7045 (2024)- 2022
- [j11]Elena O. Levina
, Maria G. Khrenova, Andrey A. Astakhov, Vladimir G. Tsirelson:
Keto-enol tautomerism from the electron delocalization perspective. J. Comput. Chem. 43(15): 1000-1010 (2022) - [j10]Alexandra V. Krivitskaya, Maria G. Khrenova:
Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem in the Active Sites of Metallo-β-lactamases and in Water Solution. J. Chem. Inf. Model. 62(24): 6519-6529 (2022) - 2021
- [j9]Elena O. Levina, Maria G. Khrenova, Vladimir G. Tsirelson:
The explicit role of electron exchange in the hydrogen bonded molecular complexes. J. Comput. Chem. 42(12): 870-882 (2021) - [j8]Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin:
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. J. Chem. Inf. Model. 61(3): 1215-1225 (2021) - [j7]Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin:
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation. J. Chem. Inf. Model. 61(10): 5125-5132 (2021) - 2020
- [j6]Maria G. Khrenova, Fedor D. Mulashkin, Egor S. Bulavko, Tatiana M. Zakharova, Alexander V. Nemukhin:
Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores. J. Chem. Inf. Model. 60(12): 6288-6297 (2020) - [j5]Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin:
Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. Supercomput. Front. Innov. 7(3) (2020)
2010 – 2019
- 2019
- [j4]Ekaterina D. Kots, Maria G. Khrenova, Alexander V. Nemukhin:
Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. J. Chem. Inf. Model. 59(5): 2299-2308 (2019) - [c2]Anna M. Kulakova, Anna V. Popinako, Maria G. Khrenova:
Large-Scale Prediction of the ARS Family Inhibitors of the Oncogenic KRASG12C Mutant. LSSC 2019: 348-355 - 2018
- [j3]Maria G. Khrenova, Dmitry P. Kapusta, Ilya V. Babchuk, Yulia I. Meteleshko:
Applications of High Performance Computing: Born-Oppenheimer Molecular Dynamics of Complex Formation in Aqueous Solutions. Supercomput. Front. Innov. 5(3): 70-73 (2018) - 2016
- [j2]Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel:
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. J. Comput. Chem. 37(19): 1801-1809 (2016) - 2015
- [j1]Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel:
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. J. Comput. Chem. 36(21): 1621-1630 (2015) - [c1]Vladimir A. Mironov, Maria G. Khrenova, Alexander A. Moskovsky:
On Quantum Chemistry Code Adaptation for RSC PetaStream Architecture. ISC 2015: 113-121
Coauthor Index
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