Hydration of cytosine using combined discrete/SCRF models: influence of the number of discrete solvent molecules
作者： Carlos Alemán
DOI: 10.1016/S0301-0104(99)00122-6
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摘要: Abstract The solvation of cytosine has been investigated using a combined discrete/SCRF model. Molecular structures and gas phase binding energies were obtained at the HF/6-31G(d) level for ten cytosine–nH2O complexes, where n ranges from 1 to 13. Furthermore, gas-phase also computed MP2/6-31G(d) complexes with n≤7. Polarizable Continuum Model self-consistent reaction-field (SCRF) applied such in order investigate effect explicit water on free energy electronic structure solute. results compared those provided by SCRF methods revealing that models constitute very reliable strategy.
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