Computer Simulation of Biomolecular Systems. Hydration of DNA Fragments
نویسندگان
چکیده
Computer study via molecular mechanics and Monte Carlo methods reveals some interesting features of hydration of nucleic acid bases. The calculations of interactions of one water molecule with each of bases allow to find the sites of preferential hydration. The energy of interactions with some sites is changing upon Watson-Crick pair formation. Hydration of all the H-bonded base pairs is less favorable than two individual bases. The energy and structure characteristics are different for various base pairs, and correlates with pair structure and base-base interactions. Key-Words: Hydration, Monte Carlo, Computer Simulations, Intermolecular Interactions, Nucleic Acids
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