The hydration of DNA, with water incorporated along the double helix in the major and minor grooves, is crucial for its conformation and can play a role during drug intercalation and protein binding [1].  In this talk, we will report on our simulation and theoretical studies of water hydrogen-bond dynamics for water molecules hydrogen-bonded to DNA bases and phosphate groups for hydrated double-stranded DNA models. The Extended Jump Model [2], with its Transition State Excluded Volume [3] and Hydrogen Bond Strength [4] components, is employed to interpret the simulation results. [1] Mukherjee, A. ; Lavery, R. ; Bagchi, B. ; Hynes, J.T. 2008, J. Amer. Chem. Soc., 130,  9747.[2] Laage, D.; Hynes, J. T. Science 2006 , 311, 832.[3] Laage, D.; Stirnemann, G.; Hynes, J. T.  J. Phys. Chem. B 2009 , 113, 2428.[4] Sterpone, F.; Stirnemann, G.; Hynes, J. T.; Laage, D. J. Phys.Chem. B 2010 , 114, 2083.

Dynamics of water molecules hydrogen-bonded to DNA

243rd National Meeting (2012)

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