Ab initio molecular dynamics study of uracil in aqueous solution

Article Abstract:

The density functional theory (DFT) based ab initio molecular dynamics simulation (Car-Parrinello) is used to investigate the hydrogen bonding of uracil in aqueous solution. The results are compared to the structures, obtained by a number of previous structural studies, of ground-state hydrated clusters in order to highlight the importance of the infinite temperature bulk solvent.

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Circular hydrogen bond networks on the surface of beta-ribofuranose in aqueous solution

Article Abstract:

The hydration structure on the surface of beta-ribofuranose in aqueous solution is examined using the ab initio molecular dynamics method is examined. The electronic properties of the first-hydration-shell water molecules and the OH groups of beta-ribofuranose is analyzed using the centers of their maximally localized Wannier functions.

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Structure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction

Article Abstract:

The investigation of the local and mesoscale structure of aqueous L-proline amino acid were found to be comprised of populations of well-defined motifs assignable as H-bonded dimers and chains.

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