Proton transfer in cytosine

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August undefined, 2024

Webb2 aug. 2012 · The double-proton transfer reactions in Watson-Crick guanine-cytosine (GC) base pairs after hydrogen atom addition are studied theoretically. The structural changes and energy differences among the structures are compared to explore the double-proton transfer mechanisms, concerted and stepwise. WebbProton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism. download . FREE Custom List . KOL stands for Key Opinion Leader. Therapeutic areas. close . Diseases of the blood and blood-forming organs and certain disorders involving the immune mechanism.

Tautomerism of cytosine, cytidine, and deoxycytidine: Proton …

Webb11 apr. 2024 · Download Citation Photoionization Dynamics and Proton Transfer within the Adenine-Thymine Nucleobase Pair Studying the stability of hydrogen-bonded nucleobase pairs, at the heart of the ... WebbAbstract Altogether six tautomers of cytosine and three tautomers of cytidine and deoxycytidine are studied theoretically in the gas phase and in a microhydrated environment. Their structures are o... Tautomerism of cytosine, cytidine, and … crm 2016 odata filter

Proton transfer in guanine-cytosine radical anion embedded in B …

WebbIt has been hypothesised that proton tunnelling between paired nucleobases significantly enhances the formation of rare tautomeric forms and hence leads to errors in DNA replication. Here, we study nuclear quantum effects (NQEs) using deuterium isotope … Webb1 okt. 2009 · Here we extend our methodology to the guanine-cytosine base pair (GC), for which it turns out that the proton transfer in the gas phase is a synchronous concerted mechanism. The O(G)-H-N(C) hydrogen bond strength emerges as the key parameter in this process, to the extent that complete transfer takes place by means of this hydrogen bond. Webb13 feb. 2001 · Proton inventory of the wild-type reaction supported a mechanism of a single proton transfer at the transition state. This proton transfer step was further characterized by exogenous base rescue of a C76Δ mutant with cytosine and imidazole … manor lane properties

Catalysis effect of micro-hydration on the intramolecular proton ...

Intermolecular proton transfer in microhydrated guanine-cytosine …

WebbFive-hydrated cytosine tautomeric forms of are investigated at CPCM/SCS-MP2/6–31 + ... The water-assisted proton transfer reactions released through asynchronous concerted mechanism and the conformation of the sugar ring in nucleosides does not change during the tautomerization. Webb27 dec. 2024 · In cytochrome c oxidase (CytcO) reduction of O2 to water is linked to uptake of eight protons from the negative side of the membrane: four are substrate protons used to form water and four are ... crma certification onlineWebbA self-consistent field, all-valence electron, molecular orbital theory has been applied to the guanine-cytosine base pair. Consideration of the total energy of the system predicts that, in its ground and low-lying excited states, the base pair is stable with respect to the separate bases and that the protons in the hydrogen bonds linking the bases will each transfer … crlv impresso

"WebbThis work investigates the effects external electric fields have on the stability of the guanine–cytosine proton transfer tautomers within a realistic strand of aqueous DNA using a combination of ensemble-based classical molecular dynamics (MD) coupled to quantum mechanics/molecular mechanics (QM/MM). " - Proton transfer in cytosine

Proton transfer in cytosine

Solvent-mediated proton transfer reactions in cytosine: an ab initio …

WebbIt has been hypothesised that proton tunnelling between paired nucleobases signi ﬁcantly enhances the formation of rare tautomeric forms and hence leads to errors in DNA replication. Here, we study nuclear quantum e ﬀects (NQEs) using deuterium isotope … WebbProton-transfer in hydrogenated guanine–cytosine trimer neutral species, cations, ... The proton transfer reactions of the DNA trimers are compared with the corresponding isolated hydrogenated GC base pairs to explore the influence of the surrounding molecules and the base sequence.

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http://mukamel.ps.uci.edu/publications/pdfs/413.pdf WebbThe influence of external electric fields on proton transfer tautomerism in the guanine–cytosine base pair† Alexander Gheorghiu, a Peter V. Coveney *ab and Alya A. Arabi *ac The Watson–Crick ...

Webb1 okt. 2009 · Here we extend our methodology to the guanine-cytosine base pair (GC), for which it turns out that the proton transfer in the gas phase is a synchronous concerted mechanism. The O (G)-H-N (C) hydrogen bond strength emerges as the key parameter in … Webb1 juni 2015 · Interconversions between the cytosine isomers occur through both proton transfer and internal rotation processes. For instance, I ↔ II is a proton transfer tautomerism while II ↔ III is an internal O H rotation in which hydrogen atom rotates …

Webb6 mars 2024 · It is very likely that carboxylated nanotube also preferentially attack the Gq + iM part of DNA (or just cytosine-rich DNA fragments) with its tips, thus such chemical factor like proton transfer is highly possible to occur when protonated carboxyl residue approaches unprotonated cytosine. Then, stabilization or even formation of iM is very … WebbThe Watson–Crick base pair proton transfer tautomers would be widely considered as a source of spontaneous mutations in DNA replication if not for their short lifetimes and thermodynamic instability. This work investigates the effects external electric fields have …

WebbProton transfer, either from a protonated molecule to a neutral molecule or from a neutral molecule to a negative ion, often proceeds at, or near, the collision rate when exothermic (see Figure 1).When the proton-transfer exothermicity is large, internal energy can …

Webb2 nov. 2012 · Proton/hydrogen-transfer processes have been broadly studied in the past 50 years to explain the photostability and the spontaneous tautomerism in the DNA base pairs. In the present study, the CASSCF/CASPT2 methodology is used to map the two-dimensional potential energy surfaces along the stretched NH reaction coordinates of … crma albertaWebb3 apr. 2024 · The electro-oxidation of 7-mGua occurs in a single irreversible pH-dependent step, with the removal of two electrons and one proton from C8, Fig. 1, with formation of 8-oxo-7-methyl-guanine [17]. The previous results revealed that the electrode reaction of 5-mCyt, Fig. 1 , occurs in a single, one-electron one-proton, irreversible step, generating … manorma ka charitra chitranWebb11 apr. 2024 · Download Citation Stretching effects on non-adiabatic electron dynamic behavior in poly(dG)-poly(dC) DNA upon the proton irradiation The electronic excitations generated when DNA is exposed to ... manorinoWebb5 nov. 2024 · Proton transfer between the DNA bases can lead to mutagenic Guanine-Cytosine tautomers. Over the past several decades, a heated debate has emerged over the biological impact of tautomeric... manor media liveWebbproton transfer in malonaldehyde.32 From Table 2 we note that GC‡01(water) has shorter N7–O9 and N1–N15 distances and longer N7–H28 and N15–H23 bond lengths than those of GC0(water). This suggests that the first proton transfer (PT1) reaction is commenced by the guanine and cytosine moving closer crm2 simplificaWebb23 feb. 2024 · This work investigates the effects external electric fields have on the stability of the guanine–cytosine proton transfer tautomers within a realistic strand of aqueous DNA using a combination of ensemble-based classical molecular dynamics (MD) coupled to quantum mechanics/molecular mechanics (QM/MM). The Watson–Crick … crm 7 a magistrate coloradoWebbDifferent derivatives of Guanine (G) and Cytosine (C), which sterically enforce the Watson–Crick (WC) conformer, have been studied in CHCl3 by means of broad-band transient absorption spectroscopy. Our experiments rule out the involvement of an Excited State Proton Transfer (ESPT), which dominates the excited state decay of GC in the gas … crma battery