FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2145184543> ?p ?o ?g. }

• W2145184543 endingPage "2084" @default.
• W2145184543 startingPage "2072" @default.
• W2145184543 abstract "The study aimed to cast light on the structure and internal energetics of guanine- and xanthine-based model DNA quadruplexes and the physico-chemical nature of the non-covalent interactions involved. Several independent approaches were used for this purpose: DFT-D3 calculations, Quantum Theory of Atoms in Molecules, Natural Bond Orbital Analysis, Energy Decomposition Analysis, Compliance Constant Theory, and Non-Covalent Interaction Analysis. The results point to an excellent degree of structural and energetic compatibility between the two types of model quadruplexes. This fact stems from both the structural features (close values of van der Waals volumes, pore radii, geometrical parameters of the H-bonds) and the energetic characteristics (comparable values of the energies of formation). It was established that hydrogen bonding makes the greatest (∼50%) contribution to the internal stability of the DNA quadruplexes, whereas the aromatic base stacking and ion coordination terms are commensurable and account for the rest. Energy decomposition analysis performed for guanine (Gua) and xanthine (Xan) quartets B4 and higher-order structures consisting of two or three stacked quartets indicates that whereas Gua structures benefit from a high degree of H-bond cooperativity, Xan models are characterized by a more favorable and cooperative π–π stacking. The results of electron density topological analysis show that Na+/K+ ion coordination deeply affects the network of non-covalent interactions in Gua models due to the change in the twist angle between the stacked tetrads. For Xan models, ion coordination makes tetrads in stacks more planar without changing the twist angle. Therefore, the presence of the ion seems to be essential for the formation of planar stacks in Xan-based DNA quadruplexes. Detailed study of the nature of ion-base coordination suggests that this interaction has a partially covalent character and cannot be considered as purely electrostatic. Investigation of the H-bond and ion-base coordination strengths by various independent approaches agrees well with the results of QTAIM analysis." @default.
• W2145184543 created "2016-06-24" @default.
• W2145184543 creator A5009663402 @default.
• W2145184543 creator A5010336486 @default.
• W2145184543 creator A5046591373 @default.
• W2145184543 creator A5074961239 @default.
• W2145184543 date "2014-01-01" @default.
• W2145184543 modified "2023-10-17" @default.
• W2145184543 title "Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach" @default.
• W2145184543 cites W1920686113 @default.
• W2145184543 cites W1964094071 @default.
• W2145184543 cites W1966949133 @default.
• W2145184543 cites W1969654911 @default.
• W2145184543 cites W1972362308 @default.
• W2145184543 cites W1979860914 @default.
• W2145184543 cites W1981111904 @default.
• W2145184543 cites W1983127291 @default.
• W2145184543 cites W1988091937 @default.
• W2145184543 cites W1990546379 @default.
• W2145184543 cites W1992543646 @default.
• W2145184543 cites W1995766209 @default.
• W2145184543 cites W1996846370 @default.
• W2145184543 cites W2000574754 @default.
• W2145184543 cites W2005100866 @default.
• W2145184543 cites W2005493974 @default.
• W2145184543 cites W2018658722 @default.
• W2145184543 cites W2022692357 @default.
• W2145184543 cites W2023271753 @default.
• W2145184543 cites W2027147151 @default.
• W2145184543 cites W2028498464 @default.
• W2145184543 cites W2035279193 @default.
• W2145184543 cites W2038210262 @default.
• W2145184543 cites W2039241171 @default.
• W2145184543 cites W2042504087 @default.
• W2145184543 cites W2043144725 @default.
• W2145184543 cites W2048069455 @default.
• W2145184543 cites W2050913592 @default.
• W2145184543 cites W2052504449 @default.
• W2145184543 cites W2055556069 @default.
• W2145184543 cites W2055563809 @default.
• W2145184543 cites W2062395030 @default.
• W2145184543 cites W2063702714 @default.
• W2145184543 cites W2063794009 @default.
• W2145184543 cites W2064142965 @default.
• W2145184543 cites W2069348397 @default.
• W2145184543 cites W2071412773 @default.
• W2145184543 cites W2081781483 @default.
• W2145184543 cites W2086957099 @default.
• W2145184543 cites W2089527788 @default.
• W2145184543 cites W2089619525 @default.
• W2145184543 cites W2092157292 @default.
• W2145184543 cites W2094915988 @default.
• W2145184543 cites W2097800387 @default.
• W2145184543 cites W2100047922 @default.
• W2145184543 cites W2101227485 @default.
• W2145184543 cites W2104145623 @default.
• W2145184543 cites W2104919283 @default.
• W2145184543 cites W2119547517 @default.
• W2145184543 cites W2125297144 @default.
• W2145184543 cites W2125572357 @default.
• W2145184543 cites W2132629607 @default.
• W2145184543 cites W2137710436 @default.
• W2145184543 cites W2142036695 @default.
• W2145184543 cites W2150345533 @default.
• W2145184543 cites W2151220474 @default.
• W2145184543 cites W2155773930 @default.
• W2145184543 cites W2161536574 @default.
• W2145184543 cites W2164876360 @default.
• W2145184543 cites W2168839470 @default.
• W2145184543 cites W2328901289 @default.
• W2145184543 cites W4205797238 @default.
• W2145184543 cites W4233025621 @default.
• W2145184543 doi "https://doi.org/10.1039/c3cp53875c" @default.
• W2145184543 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24343126" @default.
• W2145184543 hasPublicationYear "2014" @default.
• W2145184543 type Work @default.
• W2145184543 sameAs 2145184543 @default.
• W2145184543 citedByCount "61" @default.
• W2145184543 countsByYear W21451845432014 @default.
• W2145184543 countsByYear W21451845432015 @default.
• W2145184543 countsByYear W21451845432016 @default.
• W2145184543 countsByYear W21451845432017 @default.
• W2145184543 countsByYear W21451845432018 @default.
• W2145184543 countsByYear W21451845432019 @default.
• W2145184543 countsByYear W21451845432020 @default.
• W2145184543 countsByYear W21451845432021 @default.
• W2145184543 countsByYear W21451845432022 @default.
• W2145184543 countsByYear W21451845432023 @default.
• W2145184543 crossrefType "journal-article" @default.
• W2145184543 hasAuthorship W2145184543A5009663402 @default.
• W2145184543 hasAuthorship W2145184543A5010336486 @default.
• W2145184543 hasAuthorship W2145184543A5046591373 @default.
• W2145184543 hasAuthorship W2145184543A5074961239 @default.
• W2145184543 hasBestOaLocation W21451845431 @default.
• W2145184543 hasConcept C104317684 @default.
• W2145184543 hasConcept C112887158 @default.
• W2145184543 hasConcept C126061179 @default.
• W2145184543 hasConcept C130188946 @default.

• next