Publications by authors named "Igor V Polyakov"

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Mechanism for Nucleotidyl Transfer in LINE-1 ORF2p Revealed by QM/MM Simulations.
Igor V Polyakov, Kirill D Miroshnichenko, Tatiana I Mulashkina, Anna M Kulakova, Maria G Khrenova

Int J Mol Sci· September 2025

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Substrate Activation Efficiency in Active Sites of Hydrolases Determined by QM/MM Molecular Dynamics and Neural Networks.
Igor V Polyakov, Yulia I Meteleshko, Tatiana I Mulashkina, Mikhail I Varentsov, Mikhail A Krinitskiy

Int J Mol Sci· May 2025

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Atlantification advances into the Amerasian Basin of the Arctic Ocean.
Igor V Polyakov, Andrey V Pnyushkov, Matthew Charette, Kyoung-Ho Cho, Jinyoung Jung

Sci Adv· February 2025

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Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators.
Sergey V Krasnoshchekov, Ilya M Efremov, Igor V Polyakov, Dmitry V Millionshchikov

J Chem Phys· December 2024

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Domain Mobility in the ORF2p Complex Revealed by Molecular Dynamics Simulations and Big Data Analysis.
Anna M Kulakova, Maria G Khrenova, Maria I Zvereva, Igor V Polyakov

Int J Mol Sci· December 2024

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A highly specific aptamer for the SARS-CoV-2 spike protein from the authentic strain.
Maria G Khrenova, Lyudmila Nikiforova, Fedor Grabovenko, Nadezhda Orlova, Maria Sinegubova, Igor V Polyakov

Org Biomol Chem· July 2024

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Fluctuating Atlantic inflows modulate Arctic atlantification.
Igor V Polyakov, Randi B Ingvaldsen, Andrey V Pnyushkov, Uma S Bhatt, Jennifer A Francis

Science· September 2023

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Multiscale 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

J Am Chem Soc· June 2023

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Quantum-based Modeling of Protein-ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen.
Igor V Polyakov, Alexander V Nemukhin, Tatiana M Domratcheva, Anna M Kulakova, Bella L Grigorenko

Mol Inform· February 2023

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Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang.
Bella L Grigorenko, Igor V Polyakov, Alexander V Nemukhin

Molecules· January 2023

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Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2.
Bella L Grigorenko, Tatiana Domratcheva, Igor V Polyakov, Alexander V Nemukhin

J Phys Chem Lett· September 2021

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Stalling chromophore synthesis of the fluorescent protein Venus reveals the molecular basis of the final oxidation step.
Husam Sabah Auhim, Bella L Grigorenko, Tessa K Harris, Ozan E Aksakal, Igor V Polyakov

Chem Sci· March 2021

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Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4.
Bella L Grigorenko, Igor V Polyakov, Alexander V Nemukhin

J Chem Phys· February 2021

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Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang.
Tirthendu Sen, Yingying Ma, Igor V Polyakov, Bella L Grigorenko, Alexander V Nemukhin

J Phys Chem B· January 2021

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Structure of the Brain -Acetylaspartate Biosynthetic Enzyme NAT8L Revealed by Computer Modeling.
Igor V Polyakov, Artem E Kniga, Bella L Grigorenko, Alexander V Nemukhin

ACS Chem Neurosci· August 2020

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Arctic tidal current atlas.
Till M Baumann, Igor V Polyakov, Laurie Padman, Seth Danielson, Ilker Fer

Sci Data· August 2020

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Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang.
Bella L Grigorenko, Igor V Polyakov, Anna I Krylov, Alexander V Nemukhin

J Phys Chem B· October 2019

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Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.
Maria G Khrenova, Igor V Polyakov, Bella L Grigorenko, Anna I Krylov, Alexander V Nemukhin

J Phys Chem B· November 2017

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Everolimus-eluting stents stabilize plaque inflammation in vivo: assessment by intravascular fluorescence molecular imaging.
Marcella A Calfon Press, Georgios Mallas, Amir Rosenthal, Tetsuya Hara, Adam Mauskapf, Igor V Polyakov

Eur Heart J Cardiovasc Imaging· May 2017

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Greater role for Atlantic inflows on sea-ice loss in the Eurasian Basin of the Arctic Ocean.
Igor V Polyakov, Andrey V Pnyushkov, Matthew B Alkire, Igor M Ashik, Till M Baumann

Science· April 2017

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A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.
Bella L Grigorenko, Alexander V Nemukhin, Igor V Polyakov, Maria G Khrenova, Anna I Krylov

J Phys Chem B· April 2015

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Recent oceanic changes in the Arctic in the context of long-term observations.
Igor V Polyakov, Uma S Bhatt, John E Walsh, E Povl Abrahamsen, Andrey V Pnyushkov

Ecol Appl· December 2013

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Trajectory of the Arctic as an integrated system.
Larry D Hinzman, Clara J Deal, A David McGuire, Sebastian H Mernild, Igor V Polyakov

Ecol Appl· December 2013

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First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route.
Bella L Grigorenko, Alexander V Nemukhin, Igor V Polyakov, Dmitry I Morozov, Anna I Krylov

J Am Chem Soc· August 2013

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Unusual emitting states of the kindling fluorescent protein: appearance of the cationic chromophore in the GFP family.
Bella L Grigorenko, Igor V Polyakov, Alexander P Savitsky, Alexander V Nemukhin

J Phys Chem B· June 2013

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