Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Ramesh Kheirabadi"'
Publikováno v:
Journal of the Iranian Chemical Society. 19:3963-3979
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16267e97f78db66b90e9ae3f39fae4fb
https://doi.org/10.1007/s13738-022-02578-9
https://doi.org/10.1007/s13738-022-02578-9
Autor:
Ramesh Kheirabadi, Mohammad Vakili
Publikováno v:
Journal of the Iranian Chemical Society. 19:447-461
The interaction between the graphene sheet and adsorbing molecules is investigated as a considerable potential in graphene sensors. The decoration of graphene by chalcogen atoms has improved the CO2 and C2H2 storage capacity via density functional th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c94f53d34f9fe1c5a9bf20413859552
https://doi.org/10.1007/s13738-021-02318-5
https://doi.org/10.1007/s13738-021-02318-5
Publikováno v:
Materials Today Communications. 35:105631
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e08eb6057d2973efce680e631bb336a2
https://doi.org/10.1016/j.mtcomm.2023.105631
https://doi.org/10.1016/j.mtcomm.2023.105631
Autor:
Mohammad Izadyar, Ramesh Kheirabadi
Publikováno v:
Journal of the Iranian Chemical Society. 17:2119-2131
The catalytic cycles of a new generation of the GPx mimic, selenosubtilisin and tellurosubtilisin were illuminated via the density functional theory and solvent-assisted proton exchange procedure to show the indirect proton exchange through a hydroge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7216cf9e574c575897d323f0093bf80
https://doi.org/10.1007/s13738-020-01919-w
https://doi.org/10.1007/s13738-020-01919-w
Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic
Autor:
Ramesh Kheirabadi, Mohammad Izadyar
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cb315a2eab095331c074602f84cd029
https://doi.org/10.1002/qua.26201
https://doi.org/10.1002/qua.26201
Autor:
Mohammad Vakili, Ramesh Kheirabadi
Publikováno v:
Molecular Catalysis. 517:112045
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::32b2c26cd17783705b34563ea32585c1
https://doi.org/10.1016/j.mcat.2021.112045
https://doi.org/10.1016/j.mcat.2021.112045
Autor:
Ramesh Kheirabadi, Mohammad Izadyar
Publikováno v:
Computational Biology and Chemistry. 75:213-221
The mechanism of action of the selenenamide 1 as a mimic of the glutathione peroxidase (GPx) was investigated by the density functional theory. The solvent-assisted proton exchange procedure was applied to model the catalytic behavior and antioxidant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff14fb84f09c04cf8cb7faf67d08556d
https://doi.org/10.1016/j.compbiolchem.2018.05.017
https://doi.org/10.1016/j.compbiolchem.2018.05.017
Publikováno v:
The Journal of Physical Chemistry A. 122:364-374
The catalytic cycle of a new derivative of ebselen, 1, was elucidated via three steps by the density functional theory and solvent-assisted proton exchange procedure involving indirect proton exchange through a hydrogen-bonded transfer network. Diffe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cc273d58d7b864c57be50a7d955e234
https://doi.org/10.1021/acs.jpca.7b09929
https://doi.org/10.1021/acs.jpca.7b09929
Autor:
Mohammad Izadyar, Ramesh Kheirabadi
Publikováno v:
The journal of physical chemistry. A. 120(51)
To elucidate the role of a derivative of ebselen as a mimic of the antioxidant selenoenzyme glutathione peroxidase, density functional theory and solvent-assisted proton exchange (SAPE) were applied to model the reaction mechanism in a catalytic cycl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f2f54b27eb9adc44c7488e1191ca647
https://pubmed.ncbi.nlm.nih.gov/27983850
https://pubmed.ncbi.nlm.nih.gov/27983850
Publikováno v:
Journal of theoretical biology. 409
Density functional theory and solvent-assisted proton exchange methods have been applied for computational modeling of the catalytic cycle of selenol zwitterion anion from the kinetic and thermodynamic viewpoints. Selenol zwitterion anion has been re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6caf7b3c37ca90b2556a00e0f5e9c724
https://pubmed.ncbi.nlm.nih.gov/27596529
https://pubmed.ncbi.nlm.nih.gov/27596529