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8 results in Authors: Maria Khrenova

Biological and Medicinal Chemistry

Working Paper

Molecular modeling of luciferyl adenylate deprotonation in the active site of Photinus pyralis luciferase

Igor Polyakov, Maria Khrenova

Version 1 posted 16 July 2024

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Biological and Medicinal Chemistry

Working Paper

In vitro Selection of an Aptamer Targeting SARS-CoV-2 Spike Protein with Nanopore Sequence Identification Reveals Discrimination Between the Authentic Strain and Omicron

Maria Khrenova, Lyudmila Nikiforova, Fedor Grabovenko, Nadezhda Orlova, Maria Sinegubova, Denis Kolesov, Elena Zavyalova, Vera Spiridonova, Timofei Zatsepin, Maria Zvereva

Version 1 posted 29 July 2022

581

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Biological and Medicinal Chemistry

Working Paper

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

Maria Khrenova, Anna M. Kulakova, Alexander Nemukhin

Version 1 posted 04 September 2019

786

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Theoretical and Computational Chemistry

Working Paper

Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC

Alexander Nemukhin, Maria Khrenova, Anna M. Kulakova

Version 1 posted 28 October 2020

376

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Theoretical and Computational Chemistry

Working Paper

Molecular basis of the substrate specificity of the Pd-PTE phosphotriesterase: a combined QM/MM MD and electron density study

Tatiana Mulashkina, Anna Kulakova, Alexander Nemukhin, Maria Khrenova

Version 1 posted 07 March 2023

127

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Theoretical and Computational Chemistry

Working Paper

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

Maria Khrenova, Fedor Mulashkin, Alexander Nemukhin

Version 1 posted 13 August 2021

237

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

Version 2 posted 02 March 2023

689

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Biological and Medicinal Chemistry

Working Paper

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Maria Khrenova, Alexandra Krivitskaya, Alexander Nemukhin

Version 1 posted 24 August 2022

158

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8 results in Maria Khrenova in Authors: Maria Khrenova

Molecular modeling of luciferyl adenylate deprotonation in the active site of Photinus pyralis luciferase

In vitro Selection of an Aptamer Targeting SARS-CoV-2 Spike Protein with Nanopore Sequence Identification Reveals Discrimination Between the Authentic Strain and Omicron

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC

Molecular basis of the substrate specificity of the Pd-PTE phosphotriesterase: a combined QM/MM MD and electron density study

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

8 results in Authors: Maria Khrenova