Computer study of the role of hydration in the accuracy of nucleic acid biosynthesis

摘要

To approach the quantitative understanding of hydration contribution to the accuracy of nucleic acid biosynthesis, a computer simulation has been performed to study the hydration characteristics for individual atoms of DNA bases and various AT and GC base pairs.Both Watson-Crick pairs and other types of pairs with two hydrogen bondy are considered. Monte Carlo simulation of individual bases demonstrates good concord of calculated hydration energies with experimentally determined hydration enthalpies.Computations for base pairs allow us to account for the experimental fact that formation of such pairs in water solution is disadvantageous. The correlations between hydration indices of hydrophilic atoms and their accessible volumes to hydrogen bonding with water were followed.These correlations will allow us to develop a semi-quantitative method of rapid estimation of hydration changes under DNA conformational transitions and binding to other molecules. The main hydration characteris of mispairs important for their formation in DNA biosynthesis are discussed.