The hydration and solvent polarization effects of nucleotide bases

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A combined Monte Carlo quantum mechanical and molecular mechanical (QM/MM) simulation method is used to determine the free energy of hydration and the solvent polarization effect for the nucleotide bases. In the present AM1/TIP3P model, the solute molecule is characterized by valence electrons and effective nucleus cores with Hartree-Fock molecular orbital theory incorporating a solute-solvent interaction Hamiltonian. It is found that polarization energy contributes up to 37%-61% of the total solute-solvent interaction for the systems considered. The computed free energies of hydration are compared with previous theoretical results.

Original languageEnglish (US)
Pages (from-to)253-261
Number of pages9
JournalBiophysical Chemistry
Issue number2-3
StatePublished - Aug 1994


  • Hydration
  • Monte Carlo simulation
  • Nucleotide bases
  • Polarization


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