E-LIB Suche - Ergebnisse für: Nemukhin, Alexander V.

1

Histidine-assisted reduction of arylnitrenes upon photo-act..:

Grigorenko, Bella L. ; Khrenova, Maria G. ; Jones, D. Dafydd.
Organic & Biomolecular Chemistry. 22 (2024) 2 - p. 337-347 , 2024

Link: https://doi.org/10.1039/..

2

Modeling of enzyme-catalyzed P–O bond cleavage in the adeno..:

Khrenova, Maria G. ; Mulashkina, Tatiana I. ; Stepanyuk, Roman A..
Mendeleev Communications. 34 (2024) 1 - p. 1-7 , 2024

Link: https://doi.org/10.1016/..

3

Multiscale Simulations of the Covalent Inhibition of the SA..:

Grigorenko, Bella L. ; Polyakov, Igor V. ; Khrenova, Maria G....
Journal of the American Chemical Society. 145 (2023) 24 - p. 13204-13214 , 2023

Link: https://doi.org/10.1021/..

4

Modeling Light-Induced Chromophore Hydration in the Reversi..:

Grigorenko, Bella L. ; Polyakov, Igor V. ; Nemukhin, Alexander V.
Molecules. 28 (2023) 2 - p. 505 , 2023

Link: https://doi.org/10.3390/..

5

How Reproducible Are QM/MM Simulations? Lessons from Comput..:

Giudetti, Goran ; Polyakov, Igor ; Grigorenko, Bella L....
Journal of Chemical Theory and Computation. 18 (2022) 8 - p. 5056-5067 , 2022

Link: https://doi.org/10.1021/..

6

Mechanism of chemical reactions in the active site of aspar..:

Polyakov, Igor V. ; Khrenova, Maria G. ; Grigorenko, Bella L..
Mendeleev Communications. 32 (2022) 6 - p. 739-741 , 2022

Link: https://doi.org/10.1016/..

7

Quantum‐based Modeling of Protein‐ligand Interaction: The C..:

Polyakov, Igor V. ; Nemukhin, Alexander V. ; Domratcheva, Tatiana M...
Molecular Informatics. 42 (2022) 2 - p. , 2022

Link: https://doi.org/10.1002/..

8

Modeling photophysical properties of the bacteriophytochrom..:

Grigorenko, Bella L. ; Polyakov, Igor V. ; Nemukhin, Alexander V.
The Journal of Chemical Physics. 154 (2021) 6 - p. , 2021

Link: https://doi.org/10.1063/..

9

Interplay between Locally Excited and Charge Transfer State..:

Sen, Tirthendu ; Ma, Yingying ; Polyakov, Igor V....
The Journal of Physical Chemistry B. 125 (2021) 3 - p. 757-770 , 2021

Link: https://doi.org/10.1021/..

10

Mechanism of Guanosine Triphosphate Hydrolysis by the Visua..:

Khrenova, Maria G. ; Bulavko, Egor S. ; Mulashkin, Fedor D..
Molecules. 26 (2021) 13 - p. 3998 , 2021

Link: https://doi.org/10.3390/..

11

Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Rea..:

Krivitskaya, Alexandra V. ; Khrenova, Maria G. ; Nemukhin, Alexander V.
Molecules. 26 (2021) 20 - p. 6280 , 2021

Link: https://doi.org/10.3390/..

12

Light-Induced Change of Arginine Conformation Modulates the..:

Khrenova, Maria G. ; Kulakova, Anna M. ; Nemukhin, Alexander V.
Journal of Chemical Information and Modeling. 61 (2021) 3 - p. 1215-1225 , 2021

Link: https://doi.org/10.1021/..

13

Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Cata..:

Khrenova, Maria G. ; Grigorenko, Bella L. ; Nemukhin, Alexander V.
ACS Catalysis. 11 (2021) 15 - p. 8985-8998 , 2021

Link: https://doi.org/10.1021/..

14

Tuning Electrostatic Gating of Semiconducting Carbon Nanotu..:

Xu, Xinzhao ; Bowen, Benjamin J. ; Gwyther, Rebecca E. A....
Angewandte Chemie International Edition. 60 (2021) 37 - p. 20184-20189 , 2021

Link: https://doi.org/10.1002/..

15

Protonation States of Molecular Groups in the Chromophore-B..:

Grigorenko, Bella L. ; Domratcheva, Tatiana ; Polyakov, Igor V..
The Journal of Physical Chemistry Letters. 12 (2021) 34 - p. 8263-8271 , 2021

Link: https://doi.org/10.1021/..