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American Physical Society, Physical review E: Statistical, nonlinear, and soft matter physics, 6(69), 2004

DOI: 10.1103/physreve.69.061902

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Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair

Journal article published in 2004 by Kaline Coutinho, Valdemir Ludwig ORCID, Sylvio Canuto
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present a computer simulation study of the hydration of the guanine-cytosine (GC) hydrogen-bonded complex. Using first principles density-functional theory, with gradient-corrected exchange-correlation and Monte Carlo simulation, we include thermal contribution, structural effects, solvent polarization, and the water-water and water-GC hydrogen bond interaction to show that the GC interaction in an aqueous environment is weakened to about 70% of the value obtained for an isolated complex. We also analyze in detail the preferred hydration sites of the GC pair and show that on the average it makes around five hydrogen bonds with water.