Zobrazeno 1 - 10
of 285
pro vyhledávání: '"Alexander V. Nemukhin"'
Publikováno v:
Molecules, Vol 28, Iss 2, p 505 (2023)
We report the results of a computational study of the mechanism of the light-induced chemical reaction of chromophore hydration in the fluorescent protein Dreiklang, responsible for its switching from the fluorescent ON-state to the dark OFF-state. W
Externí odkaz:
https://doaj.org/article/0c936fd8634b418d8285baf6e28a9fc6
Publikováno v:
Molecules, Vol 26, Iss 20, p 6280 (2021)
We report the results of a computational study of the hydrolysis reaction mechanism of N-acetyl-l-aspartyl-l-glutamate (NAAG) catalyzed by glutamate carboxypeptidase II. Analysis of both mechanistic and electronic structure aspects of this multistep
Externí odkaz:
https://doaj.org/article/3ca679e70b5e4b46bf7743dd2fe2bf18
Publikováno v:
Molecules, Vol 26, Iss 13, p 3998 (2021)
We report the results of calculations of the Gibbs energy profiles of the guanosine triphosphate (GTP) hydrolysis by the Arl3-RP2 protein complex using molecular dynamics (MD) simulations with ab initio type QM/MM potentials. The chemical reaction of
Externí odkaz:
https://doaj.org/article/e09994470b0e45e899da85da9959ed44
Autor:
Sofya V. Lushchekina, Lawrence M. Schopfer, Bella L. Grigorenko, Alexander V. Nemukhin, Sergei D. Varfolomeev, Oksana Lockridge, Patrick Masson
Publikováno v:
Frontiers in Pharmacology, Vol 9 (2018)
Organophosphorus agents (OPs) are irreversible inhibitors of acetylcholinesterase (AChE). OP poisoning causes major cholinergic syndrome. Current medical counter-measures mitigate the acute effects but have limited action against OP-induced brain dam
Externí odkaz:
https://doaj.org/article/5baa55786ce34fc5b1682e36ef6cf45a
Publikováno v:
Mendeleev Communications. 32:739-741
Autor:
Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin
The search for efficient inhibitors of the SARS-CoV-2 enzymes is ongoing due to the continuing COVID-19 pandemic. We report the results of computational modeling of the reactions of the SARS-CoV-2 main protease (MPro ) with four potential covalent in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8de52aa813f3245cc93c6016bd844584
https://doi.org/10.26434/chemrxiv-2022-8lr3v-v2
https://doi.org/10.26434/chemrxiv-2022-8lr3v-v2
Publikováno v:
Journal of Chemical Information and Modeling. 61:5125-5132
We describe a model for spectral tuning in red fluorescent proteins (RFPs) based on the relation between an electronic structure descriptor, the dipole moment variation upon excitation (DMV), and the excitation energy of a protein. This approach aims
Publikováno v:
Crystallography Reports. 66:815-818
The all-atom three-dimensional structures of novel reversibly switchable flavin-containing proteins with LOV (Light, Oxygen, Voltage) domains, used in ultrahigh-resolution microscopy, have been constructed for the first time using molecular modeling.
Autor:
Bella L. Grigorenko, Igor V. Polyakov, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin
The search for efficient inhibitors of the SARS-CoV-2 enzymes remains important due to the continuing COVID-19 pandemic. We report the results of computational modeling of the reactions of the SARS-CoV-2 main protease (MPro) with four potential coval
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8108f43f9d94954e7cc938982b5a7d08
https://doi.org/10.26434/chemrxiv-2022-8lr3v
https://doi.org/10.26434/chemrxiv-2022-8lr3v
Publikováno v:
ACS Catalysis. 11:8985-8998