Publications by authors named "Igor 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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Long-read sequencing reveals absence of 5mC in Ogataea parapolymorpha DL-1 genome and introduces telomere-to-telomere assembly.
Andrey Eremin, Alexander Sergeev, Arthur Kopylov, Vladimir Rodin, Daniil Malyshev, Igor Polyakov

Front Genet· May 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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Diagnosis of Lung Cancer Through Exhaled Breath: A Comprehensive Study.
Elina Gashimova, Azamat Temerdashev, Dmitry Perunov, Vladimir Porkhanov, Igor Polyakov

Mol Diagn Ther· November 2024

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Quantification of cancer biomarkers in urine using volatilomic approach.
Elina Gashimova, Azamat Temerdashev, Dmitry Perunov, Vladimir Porkhanov, Igor Polyakov

Heliyon· October 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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Correction to "Non-invasive Exhaled Breath and Skin Analysis to Diagnose Lung Cancer: Study of Age Effect on Diagnostic Accuracy".
Elina Gashimova, Azamat Temerdashev, Vladimir Porkhanov, Igor Polyakov, Dmitry Perunov

ACS Omega· September 2023

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Selectivity of Exhaled Breath Biomarkers of Lung Cancer in Relation to Cancer of Other Localizations.
Elina M Gashimova, Azamat Z Temerdashev, Dmitry V Perunov, Vladimir A Porkhanov, Igor S Polyakov

Int J Mol Sci· August 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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Non-Invasive Lung Cancer Diagnostics through Metabolites in Exhaled Breath: Influence of the Disease Variability and Comorbidities.
Azamat Z Temerdashev, Elina M Gashimova, Vladimir A Porkhanov, Igor S Polyakov, Dmitry V Perunov

Metabolites· January 2023

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Non-invasive Exhaled Breath and Skin Analysis to Diagnose Lung Cancer: Study of Age Effect on Diagnostic Accuracy.
Elina Gashimova, Azamat Temerdashev, Vladimir Porkhanov, Igor Polyakov, Dmitry Perunov

ACS Omega· November 2022

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Development and Processing of New Composite Materials Based on High-Performance Semicrystalline Polyimide for Fused Filament Fabrication (FFF) and Their Biocompatibility.
Igor Polyakov, Gleb Vaganov, Andrey Didenko, Elena Ivan'kova, Elena Popova

Polymers (Basel)· September 2022

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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

J Chem Theory Comput· August 2022

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Exhaled breath analysis using GC-MS and an electronic nose for lung cancer diagnostics.
Elina Gashimova, Anna Osipova, Azamat Temerdashev, Vladimir Porkhanov, Igor Polyakov

Anal Methods· October 2021

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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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Study of confounding factors influence on lung cancer diagnostics effectiveness using gas chromatography-mass spectrometry analysis of exhaled breath.
Elina Gashimova, Anna Osipova, Azamat Temerdashev, Vladimir Porkhanov, Igor Polyakov

Biomark Med· August 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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