Matches in SemOpenAlex for { <https://semopenalex.org/work/W4377943503> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W4377943503 abstract "In the present work, we investigate the double proton transfer (DPT) tautomerization process in Guanine-Cytosine (GC) DNA base pairs. In particular, we study the influence of the biological environment on the mechanism, the kinetics and thermodynamics of such DPT. To this end, we present a molecular dynamics (MD) study in the tight-binding density functional theory framework, and compare the reactivity of the isolated GC dimer with that of the same dimer embedded in a small DNA structure. The impact of nuclear quantum effects (NQEs) is also evaluated using Path Integral based MD. Results show that in the isolated dimer, the DPT occurs via a concerted mechanism, while in the model biological environment, it turns into a step-wise process going through an intermediate structure. One of the water molecules in the vicinity of the proton transfer sites plays an important role as it changes H-bond pat- tern during the DPT reaction. The inclusion of NQEs has the effect of speeding up the tautomeric-to-canonical reaction, reflecting the destabilization of both the tautomeric and intermediate forms." @default.
- W4377943503 created "2023-05-25" @default.
- W4377943503 creator A5005784994 @default.
- W4377943503 creator A5015296013 @default.
- W4377943503 creator A5055308354 @default.
- W4377943503 creator A5086870845 @default.
- W4377943503 date "2023-05-24" @default.
- W4377943503 modified "2023-09-25" @default.
- W4377943503 title "Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair" @default.
- W4377943503 doi "https://doi.org/10.26434/chemrxiv-2023-n4jrp-v2" @default.
- W4377943503 hasPublicationYear "2023" @default.
- W4377943503 type Work @default.
- W4377943503 citedByCount "0" @default.
- W4377943503 crossrefType "posted-content" @default.
- W4377943503 hasAuthorship W4377943503A5005784994 @default.
- W4377943503 hasAuthorship W4377943503A5015296013 @default.
- W4377943503 hasAuthorship W4377943503A5055308354 @default.
- W4377943503 hasAuthorship W4377943503A5086870845 @default.
- W4377943503 hasBestOaLocation W43779435031 @default.
- W4377943503 hasConcept C104317684 @default.
- W4377943503 hasConcept C111233374 @default.
- W4377943503 hasConcept C121332964 @default.
- W4377943503 hasConcept C147597530 @default.
- W4377943503 hasConcept C152365726 @default.
- W4377943503 hasConcept C159467904 @default.
- W4377943503 hasConcept C178790620 @default.
- W4377943503 hasConcept C185581394 @default.
- W4377943503 hasConcept C185592680 @default.
- W4377943503 hasConcept C2776023528 @default.
- W4377943503 hasConcept C2778301229 @default.
- W4377943503 hasConcept C2779546866 @default.
- W4377943503 hasConcept C32909587 @default.
- W4377943503 hasConcept C512185932 @default.
- W4377943503 hasConcept C54516573 @default.
- W4377943503 hasConcept C552990157 @default.
- W4377943503 hasConcept C55493867 @default.
- W4377943503 hasConcept C59593255 @default.
- W4377943503 hasConcept C62520636 @default.
- W4377943503 hasConcept C71240020 @default.
- W4377943503 hasConceptScore W4377943503C104317684 @default.
- W4377943503 hasConceptScore W4377943503C111233374 @default.
- W4377943503 hasConceptScore W4377943503C121332964 @default.
- W4377943503 hasConceptScore W4377943503C147597530 @default.
- W4377943503 hasConceptScore W4377943503C152365726 @default.
- W4377943503 hasConceptScore W4377943503C159467904 @default.
- W4377943503 hasConceptScore W4377943503C178790620 @default.
- W4377943503 hasConceptScore W4377943503C185581394 @default.
- W4377943503 hasConceptScore W4377943503C185592680 @default.
- W4377943503 hasConceptScore W4377943503C2776023528 @default.
- W4377943503 hasConceptScore W4377943503C2778301229 @default.
- W4377943503 hasConceptScore W4377943503C2779546866 @default.
- W4377943503 hasConceptScore W4377943503C32909587 @default.
- W4377943503 hasConceptScore W4377943503C512185932 @default.
- W4377943503 hasConceptScore W4377943503C54516573 @default.
- W4377943503 hasConceptScore W4377943503C552990157 @default.
- W4377943503 hasConceptScore W4377943503C55493867 @default.
- W4377943503 hasConceptScore W4377943503C59593255 @default.
- W4377943503 hasConceptScore W4377943503C62520636 @default.
- W4377943503 hasConceptScore W4377943503C71240020 @default.
- W4377943503 hasLocation W43779435031 @default.
- W4377943503 hasLocation W43779435032 @default.
- W4377943503 hasLocation W43779435033 @default.
- W4377943503 hasLocation W43779435034 @default.
- W4377943503 hasLocation W43779435035 @default.
- W4377943503 hasOpenAccess W4377943503 @default.
- W4377943503 hasPrimaryLocation W43779435031 @default.
- W4377943503 hasRelatedWork W119765381 @default.
- W4377943503 hasRelatedWork W2001198891 @default.
- W4377943503 hasRelatedWork W2008350686 @default.
- W4377943503 hasRelatedWork W2085149631 @default.
- W4377943503 hasRelatedWork W2125206979 @default.
- W4377943503 hasRelatedWork W2241751620 @default.
- W4377943503 hasRelatedWork W2585745848 @default.
- W4377943503 hasRelatedWork W2595457783 @default.
- W4377943503 hasRelatedWork W3165481877 @default.
- W4377943503 hasRelatedWork W4226055675 @default.
- W4377943503 isParatext "false" @default.
- W4377943503 isRetracted "false" @default.
- W4377943503 workType "article" @default.