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10 results in Authors: Igor Polyakov

Theoretical and Computational Chemistry

Working Paper

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

Version 1 posted 26 July 2019

512

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Biological and Medicinal Chemistry

Working Paper

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Igor Polyakov, Bella Grigorenko, Alexander Nemukhin

Version 1 posted 29 November 2019

481

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Citations

Theoretical and Computational Chemistry

Working Paper

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Version 1 posted 16 November 2022

115

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Biological and Medicinal Chemistry

Working Paper

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Igor Polyakov, Alexander Nemukhin, Tatiana Domratcheva, Anna Kulakova, Bella Grigorenko

Version 1 posted 22 July 2022

157

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Biological and Medicinal Chemistry

Working Paper

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Version 1 posted 12 August 2019

889

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Physical Chemistry

Working Paper

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

TIRTHENDU SEN, Yingying Ma, Igor Polyakov, Bella Grigorenko, Alexander Nemukhin, Anna I. Krylov

Version 1 posted 12 October 2020

743

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Theoretical and Computational Chemistry

Working Paper

Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

Bella Grigorenko, Tatiana Domratcheva, Igor Polyakov, Alexander Nemukhin

Version 1 posted 27 July 2021

242

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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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Theoretical and Computational Chemistry

Working Paper

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

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

Version 1 posted 18 March 2022

516

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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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10 results in Igor Polyakov in Authors: Igor Polyakov

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

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

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

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

10 results in Authors: Igor Polyakov