Maria G. Khrenova

According to our database, Maria G. Khrenova authored at least 14 papers between 2015 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2024

Molecular Basis of the Substrate Specificity of Phosphotriesterase from <i>Pseudomonas diminuta</i>: A Combined QM/MM MD and Electron Density Study.

Tatiana I. Mulashkina, Anna M. Kulakova, Maria G. Khrenova

J. Chem. Inf. Model., 2024

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

Keto-enol tautomerism from the electron delocalization perspective.

Elena O. Levina, Maria G. Khrenova, Andrey A. Astakhov, Vladimir G. Tsirelson

J. Comput. Chem., 2022

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

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

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

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

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

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

Large-Scale Prediction of the ARS Family Inhibitors of the Oncogenic KRAS^G12C Mutant.

Anna M. Kulakova, Anna V. Popinako, Maria G. Khrenova

Proceedings of the Large-Scale Scientific Computing - 12th International Conference, 2019

2018

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

2016

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

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

On Quantum Chemistry Code Adaptation for RSC PetaStream Architecture.

Vladimir A. Mironov, Maria G. Khrenova, Alexander A. Moskovsky

Proceedings of the High Performance Computing - 30th International Conference, 2015