The hydration and solvent polarization effects of nucleotide bases.
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.
Gao
J
J
Department of Chemistry, State University of New York at Buffalo 14214.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004563:Electrochemistry; D008956:Models, Chemical; D009010:Monte Carlo Method; D009711:Nucleotides / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D009711:Nucleotides; D012997:Solvents; D014867:Water