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Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair

Daido, Masashi*; Koizumi, Akihito*; Shiga, Motoyuki  ; Tachikawa, Masanori*

The structure of Watson-Crick type guanine-cytosine (G-C) base pair has been studied by classical hybrid Monte Carlo (HMC) and quantum path integral hybrid Monte Carlo (PIHMC) simulations on the semiempirical potential energy surface. For the three NH$$cdots$$X hydrogen-bonded moieties, the intramolecular NH bonds are found systematically longer while the H$$cdots$$X distance shorter in the PIHMC simulation than in the HMC simulation. We found that the hydrogen bonded length N$$cdots$$X correlates with the H$$cdots$$X distance, but not with the NH distance. A correlation is also between the neighboring hydrogen bonds in the G-C base pair.

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Category:Chemistry, Physical

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