Journal of Chemical Theory and Computationжурнал

Статьи, опубликованные в журнале

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• • 2023 Accurate Vertical Electron Detachment Energies and Multiphoton Resonant Photoelectron Spectra of Biochromophore Anions in Aqueous Solution
  • Boichenko Anton N., Bochenkova Anastasia V.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States) DOI
• • 2022 How Reproducible Are QM/MM Simulations?: Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur
  • Giudetti Goran, Polyakov Igor, Grigorenko Bella L., Faraji Shirin, Nemukhin Alexander V., Krylov Anna I.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 18, № 8, с. 5056-5067 DOI
• • 2022 Protein–ligand binding free-energy calculations with ARROW─A purely first-principles parameterized polarizable force field
  • Nawrocki G., Leontyev I., Sakipov S., Darkhovskiy M., Kurnikov I., Pereyaslavets L., Kamath G., Voronina E.N., Butin O., Illarionov A., Olevanov M., Kostikov A., Ivahnenko I., Patel D.S., Sankaranarayanan S.K.R.S, Kurnikova M.G., Lock Ch, Crooks G.E., Levitt M., Kornberg R.D., Fain B.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 18, № 12, с. 7751-7763 DOI
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  • 2021 Toward an Accurate Ab Initio Description of Low-Lying Singlet Excited States of Polyenes
  • Khokhlov Daniil, Belov Aleksandr
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 17, № 7, с. 4301-4315 DOI
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  • 2019 Molecular dynamics simulation of polarizable gold nanoparticles interacting with sodium citrate
  • Perfilieva O.A., Pyshnyi D.V., Lomzov A.A.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 15, № 2, с. 1278-1292 DOI
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  • 2018 Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding
  • Titov Oleg I., Shulga Dmitry A., Palyulin Vladimir A.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), с. 1-9 DOI
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  • 2017 Binding Free Energies of Host–Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation
  • Giovannelli Edoardo, Cioni Matteo, Procacci Piero, Cardini Gianni, Pagliai Marco, Volkov Victor, Chelli Riccardo
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 13, № 12, с. 5887-5899 DOI
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  • 2017 Binding Free Energies of Host–Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework
  • Giovannelli Edoardo, Procacci Piero, Cardini Gianni, Pagliai Marco, Volkov Victor, Chelli Riccardo
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 13, № 12, с. 5874-5886 DOI
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  • 2015 Adaptable Lipid Matrix Promotes Protein–Protein Association in Membranes
  • Kuznetsov Andrey S., Polyansky Anton A., Fleck Markus, Volynsky Pavel E., Efremov Roman G.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 11, № 9, с. 4415-4426 DOI
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  • 2015 Role of the Molecular Environment in Flavoprotein Color and Redox Tuning: QM Cluster versus QM/MM Modeling
  • Udvarhelyi Anikó, Olivucci Massimo, Domratcheva Tatiana
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 11, № 8, с. 3878-3894 DOI
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  • 2014 Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
  • Gozem Samer, Melaccio Federico, Valentini Alessio, Filatov Michael, Huix-Rotllant Miquel, Ferre Nicolas, Frutos Luis Manuel, Angeli Celestino, Krylov Anna I., Granovsky Alexander A., Lindh Roland, Olivucci Massimo
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 10, № 8, с. 3074-3084 DOI
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  • 2013 Challenges in Computing Electron-Transfer Energies of DNA Repair Using Hybrid QM/MM Models
  • Rehaman Moughal Shahi Abdul, Domratcheva Tatiana
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 9, № 10, с. 4644-4652 DOI
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  • 2013 Photoisomerization of Stilbene: The Detailed XMCQDPT2 Treatment
  • Ioffe I.N., Granovsky A.A.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 9, с. 4973-4990 DOI
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  • 2012 Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States
  • Bella L Grigorenko, Alexander V Nemukhin, Morozov Dmitry I., Polyakov Igor V., Bravaya Ksenia B., Krylov Anna I.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States) DOI
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  • 2011 Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited
  • Gadzhiev Oleg B., Ignatov Stanislav K., Gangopadhyay Shruba, Masunov Astem E., Petrov Alexander I.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 7, № 7, с. 2021-2024
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  • 2010 Free Energy Barriers for the N-Terminal Asparagine to Succinimide Conversion: Quantum Molecular Dynamics Simulations for the Fully Solvated Model
  • Kaliman I., Nemukhin A., Varfolomeev S.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), № 6, с. 184-189
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  • 2010 Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections
  • Polyakov I.V., Grigorenko B.L., Epifanovsky E.M., Krylov A.I., Nemukhin A.V.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 6, № 8, с. 2377-2387 DOI
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  • 2010 Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins
  • Khrenova M.G., Nemukhin A.V., Grigorenko B.L., Krylov A.I., Domratcheva T.M.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 6, № 8, с. 2293-2302 DOI
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  • 2010 Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces
  • Konyukhov Sergei S., Kupchenko Ilya V., Moskovsky Alexander A., Nemukhin Alexander V., Akimov Alexey V., Kolomeisky Anatoly B.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 6, № 9, с. 2581-2590
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  • 2010 Structural Dynamics of Thrombin-Binding DNA Aptamer d(GGTTGGTGTGGTTGG) Quadruplex DNA Studied by Large-Scale Explicit Solvent Simulations
  • Reshetnikov Roman, Golovin Andrey, Spiridonova Vera, Kopylov Alexei, Sponer Jiri
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 6, № 10, с. 3003-3014 DOI
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  • 2010 The calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory
  • Skachkov D., Krykunov M., Kadantsev E.S., Ziegler T.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 6, № 5, с. 1650-1659 DOI
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  • 2009 Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase
  • Epifanovsky Evgeny, Polyakov Igor, Grigorenko Bella, Nemukhin Alexander, Krylov Anna I.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 5, № 7, с. 1895-1906 DOI
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  • 2009 Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water
  • Polyakov Igor, Epifanovsky Evgeny, Grigorenko Bella, Krylov Anna I., Nemukhin Alexander
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 5, № 7, с. 1907-1914 DOI
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  • 2008 Molecular dynamics of surface-moving thermally driven nanocars
  • Akimov A.V., Nemukhin A.V., Moskovsky A.A., Kolomeisky A.B., Tour J.M.
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 4, № 4, с. 652-656 DOI
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  • 2006 Analysis of the Primary Photocycle Reactions Occurring in the Light, Oxygen, and Voltage Blue-Light Receptor by Multiconfigurational Quantum-Chemical Methods
  • Domratcheva Tatiana, Fedorov Roman, Schlichting Ilme
  • в журнале Journal of Chemical Theory and Computation, издательство American Chemical Society (United States), том 2, № 6, с. 1565-1574 DOI