Maria G. Khrenova

Publication Activity (10 Years)

Years Active: 2015-2022
Publications (10 Years): 11

Top Topics

Molecular Dynamics

Protein Structure

Methodological Aspects

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Supercomput. Front. Innov.

Publications

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) (2022)
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) (2022)
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) (2021)
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) (2021)
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) (2021)
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)
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) (2020)
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) (2019)
Anna M. Kulakova, Anna V. Popinako, Maria G. Khrenova
Mutant. LSSC (2019)
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) (2018)
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) (2016)
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) (2015)
Vladimir Mironov, Maria G. Khrenova, Alexander A. Moskovsky
On Quantum Chemistry Code Adaptation for RSC PetaStream Architecture. ISC (2015)