Alexander V Nemukhin

28PUBLICATIONS
46CO-AUTHORS
Inorganic green chemistryBiomolecular modelling and designFree radical chemistryPhotochemistryComputational chemistry
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Publications (28)

|Dec 08, 2023
Histidine-assisted reduction of arylnitrenes upon photo-activation of phenyl azide chromophores in GFP-like fluorescent proteins.

Bella L Grigorenko, Maria G Khrenova, D Dafydd Jones

|Jun 09, 2023
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

|Mar 11, 2023
QM/MM Modeling of the Flavin Functionalization in the RutA Monooxygenase.

Bella Grigorenko, Tatiana Domratcheva, Alexander Nemukhin

|Jan 21, 2023
Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang.

Bella L Grigorenko, Igor V Polyakov, Alexander V Nemukhin

|Jul 07, 2022
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

|Oct 23, 2021
Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.

Alexandra V Krivitskaya, Maria G Khrenova, Alexander V Nemukhin

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Frequent Collaborators

13 joint publications

Maria G Khrenova

7 joint publications

Anna I Krylov

4 joint publications

Bella L Grigorenko

2 joint publications

Goran Giudetti