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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

508

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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

501

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Biological and Medicinal Chemistry

Working Paper

A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein

Goran Giudetti, Anastasia R. Blinova, Bella L. Grigorenko, Anna I. Krylov

Version 3 posted 19 June 2024

226

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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

149

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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

830

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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

469

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1

Citations

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

235

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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

101

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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

725

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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

651

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Refine Search

11 results in Bella Grigorenko in Authors: Bella Grigorenko

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

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

A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein

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

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

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

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

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

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

11 results in Authors: Bella Grigorenko