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Journal of the American Chemical Society|July 11, 2013
First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer routeBella L Grigorenko, Alexander V Nemukhin, Igor V Polyakov, et al.The Journal of Physical Chemistry. B|September 15, 2017
Three Faces of N-Acetylaspartate: Activator, Substrate, and Inhibitor of Human AspartoacylaseMaria G Khrenova, Ekaterina D Kots, Sergey D Varfolomeev, et al.The Journal of Physical Chemistry. B|September 20, 2012
Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteinsAdele D Laurent, Vladimir A Mironov, Prem P Chapagain, et al.Journal of Chemical Theory and Computation|July 7, 2022
How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by CarmofurGoran Giudetti, Igor Polyakov, Bella L Grigorenko, et al.The Journal of Physical Chemistry. A|August 30, 2008
Modeling photoabsorption of the asFP595 chromophoreKsenia B Bravaya, Anastasia V Bochenkova, Alexander A Granovsky, et al.The Journal of Physical Chemistry. B|November 2, 2017
Improving the Design of the Triple-Decker Motif in Red Fluorescent ProteinsMaria G Khrenova, Igor V Polyakov, Bella L Grigorenko, et al.The Journal of Physical Chemistry. B|October 2, 2013
Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulationsVladimir A Mironov, Maria G Khrenova, Bella L Grigorenko, et al.Journal of Molecular Modeling|March 18, 2008
Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modelingAlexander V Nemukhin, Sofia V Lushchekina, Anastasia V Bochenkova, et al.The Journal of Physical Chemistry. B|January 7, 2021
Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein DreiklangTirthendu Sen, Yingying Ma, Igor V Polyakov, et al.The Journal of Physical Chemistry. B|June 16, 2011
Conformational partitioning in pH-induced fluorescence of the kindling fluorescent protein (KFP)Alexander L Rusanov, Vladimir A Mironov, Alexander S Goryashenko, et al.Pageof 9