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The Journal of Physical Chemistry. B|April 2, 2014
Computational characterization of ketone-ketal transformations at the active site of matrix metalloproteinasesMaria G Khrenova, Alexander V Nemukhin, Alexander P Savitsky
Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology|November 8, 2018
Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational studyYulia I Meteleshko, Alexander V Nemukhin, Maria G Khrenova
Journal of Chemical Information and Modeling|October 4, 2021
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon ExcitationMaria G Khrenova, Fedor D Mulashkin, Alexander V Nemukhin
Physical Chemistry Chemical Physics : PCCP|August 20, 2020
Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptorsMaria G Khrenova, Vladimir G Tsirelson, Alexander V Nemukhin
The Journal of Chemical Physics|February 16, 2021
Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4Bella L Grigorenko, Igor V Polyakov, Alexander V Nemukhin
Journal of Computational Chemistry|May 4, 2016
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2Tatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.
Journal of Computational Chemistry|July 2, 2015
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingTatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.
Biophysical Journal|February 12, 2008
Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptorsTatiana Domratcheva, Bella L Grigorenko, Ilme Schlichting, et al.
The Journal of Physical Chemistry Letters|August 23, 2021
Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2Bella L Grigorenko, Tatiana Domratcheva, Igor V Polyakov, et al.
Journal of Molecular Neuroscience : MN|December 7, 2013
Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behaviorSofya V Lushchekina, Alexander V Nemukhin, Sergei D Varfolomeev, et al.
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