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The base-to-base hybridization of a DNA segment was studied using molecular dynamics simulation.The results show that the probability of successful hybridization correlates well with the accessible surface area to water of two successive base pairs, including the unpaired base pair adjacent to paired base pair and this adjacent paired base pair.Importantly, two metastable structures were discovered by the analysis of the free energy landscape.Both structures involved addition of a water molecule to the linkage between the two nucleobases in one base pair.