On Quantum Chemistry Code Adaptation for RSC PetaStream Architecture. - Vladimir A. Mironov; Maria G. Khrenova; Alexander A. Moskovsky (ISC, 2015)

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. - Tatiana Vasilevskaya; Maria G. Khrenova; Alexander V. Nemukhin; Walter Thiel (J. Comput. Chem., 2015)

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. - Tatiana Vasilevskaya; Maria G. Khrenova; Alexander V. Nemukhin; Walter Thiel (J. Comput. Chem., 2016)

Applications of High Performance Computing: Born-Oppenheimer Molecular Dynamics of Complex Formation in Aqueous Solutions. - Maria G. Khrenova; Dmitry P. Kapusta; Ilya V. Babchuk; Yulia I. Meteleshko (Supercomput. Front. Innov., 2018)

Large-Scale Prediction of the ARS Family Inhibitors of the Oncogenic KRASG12C Mutant. - Anna M. Kulakova; Anna V. Popinako; Maria G. Khrenova (LSSC, 2019)

Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. - Ekaterina D. Kots; Maria G. Khrenova; Alexander V. Nemukhin (J. Chem. Inf. Model., 2019)

Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores. - Maria G. Khrenova; Fedor D. Mulashkin; Egor S. Bulavko; Tatiana M. Zakharova; Alexander V. Nemukhin (J. Chem. Inf. Model., 2020)

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. - Maria G. Khrenova; Vladimir G. Tsirelson; Alexander V. Nemukhin (Supercomput. Front. Innov., 2020)

The explicit role of electron exchange in the hydrogen bonded molecular complexes. - Elena O. Levina; Maria G. Khrenova; Vladimir G. Tsirelson (J. Comput. Chem., 2021)

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. - Maria G. Khrenova; Anna M. Kulakova; Alexander V. Nemukhin (J. Chem. Inf. Model., 2021)

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation. - Maria G. Khrenova; Fedor D. Mulashkin; Alexander V. Nemukhin (J. Chem. Inf. Model., 2021)

Keto-enol tautomerism from the electron delocalization perspective. - Elena O. Levina; Maria G. Khrenova; Andrey A. Astakhov; Vladimir G. Tsirelson (J. Comput. Chem., 2022)

Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem in the Active Sites of Metallo-β-lactamases and in Water Solution. - Alexandra V. Krivitskaya; Maria G. Khrenova (J. Chem. Inf. Model., 2022)

Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study. - Tatiana I. Mulashkina; Anna M. Kulakova; Maria G. Khrenova (J. Chem. Inf. Model., 2024)

Enzymatic P-O Bond Cleavage: Criteria of Dissociative and Associative Mechanisms. - Tatiana I. Mulashkina; Anna M. Kulakova; Maria G. Khrenova (J. Chem. Inf. Model., 2025)