Zobrazeno 1 - 10
of 161
pro vyhledávání: '"Ol'ha O Brovarets"'
Autor:
Ol'ha O Brovarets', Dmytro M Hovorun
Publikováno v:
PLoS ONE, Vol 14, Iss 11, p e0224762 (2019)
Quercetin molecule (3, 3', 4', 5, 7-pentahydroxyflavone, C15H10O7) is an important flavonoid compound of natural origin, consisting of two aromatic A and B rings linked through the C ring with endocyclic oxygen atom and five hydroxyl groups attached
Externí odkaz:
https://doaj.org/article/16f148cfe2d5429eab441989f33b1f53
Publikováno v:
PLoS ONE, Vol 13, Iss 6, p e0199044 (2018)
In this paper we have theoretically predicted a novel pathway for the mutagenic tautomerization of the classical A∙T DNA base pairs in the free state, the Watson-Crick A·Т(WC), reverse Watson-Crick A·Т(rWC), Hoogsteen A·Т(H) and reverse Hoogs
Externí odkaz:
https://doaj.org/article/309203c2752544508f71a62103b565eb
Autor:
Ol'ha O. Brovarets', Dmytro M. Hovorun
Publikováno v:
Chemical Physics Impact, Vol 3, Iss , Pp 100033- (2021)
This study represents comprehensive investigation by the quantum-chemical calculations at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory of the conformational equilibrium, IR and Raman vibrational spectra of all 48 conformers of the qu
Externí odkaz:
https://doaj.org/article/67ae80d159364e30910a94287ed00803
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Abstract In this study it was theoretically shown that discovered by us recently (Brovarets’ et al., Frontiers in Chemistry, 2018, 6:8; doi: 10.3389/fchem.2018.00008) high-energetical, significantly non-planar (symmetry C1), short-lived wobbled con
Externí odkaz:
https://doaj.org/article/1eb6c1e4ad384e4a94d24b676251423e
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
For the first time, in this study with the use of QM/QTAIM methods we have exhaustively investigated the tautomerization of the biologically-important conformers of the G*·C* DNA base pair—reverse Löwdin G*·C*(rWC), Hoogsteen G*′·C*(H), and r
Externí odkaz:
https://doaj.org/article/6773afa29dc140e6ba66fb2d90ffb215
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
In this paper using quantum-mechanical (QM) calculations in combination with Bader's quantum theory of “Atoms in Molecules” (QTAIM) in the continuum with ε = 1, we have theoretically demonstrated for the first time that revealed recently highly-
Externí odkaz:
https://doaj.org/article/2e4767aa5dcc4992a8fcf41ef9c4681b
Publikováno v:
RSC Advances. 11:25700-25730
At the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of quantum-mechanical theory, we provide for the first time a comprehensive investigation of the physico-chemical mechanisms of the 55 conformational transformations of the biologically-important
Autor:
Horacio Pérez-Sánchez, Antonio Jesús Banegas-Luna, Juana López Redondo, María Paredes-Ramos, Savíns Puertas-Martín, Pilar Martínez Ortigosa, Ol’ha O. Brovarets’
Publikováno v:
Expert Opinion on Drug Discovery. 15:981-985
Drug discovery allows the discovery of molecules with pharmacological activity, and it is well-known to be a great time and cost consuming process. Indeed, there are millions of potential druglike ...
Publikováno v:
Molecular Physics. 120
Autor:
Dmytro M. Hovorun, Ol’ha O. Brovarets’
Publikováno v:
Journal of Biomolecular Structure and Dynamics. 38:4774-4800
In this study for the first time we have revealed and investigated in details 123 different prototropic tautomers of the most stable conformer of the quercetin molecule using quantum-mechanical calculations at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G