TY - JOUR
T1 - The hydration and solvent polarization effects of nucleotide bases
AU - Gao, Jiali
PY - 1994/8
Y1 - 1994/8
N2 - 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.
AB - 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.
KW - Hydration
KW - Monte Carlo simulation
KW - Nucleotide bases
KW - Polarization
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U2 - 10.1016/0301-4622(94)00046-8
DO - 10.1016/0301-4622(94)00046-8
M3 - Article
C2 - 7919036
AN - SCOPUS:0028027361
SN - 0301-4622
VL - 51
SP - 253
EP - 261
JO - Biophysical Chemistry
JF - Biophysical Chemistry
IS - 2-3
ER -