THE HYDRATION AND SOLVENT POLARIZATION EFFECTS OF NUCLEOTIDE BASES

被引：42
作者：
GAO, JL
机构：
[1] Department of Chemistry, State University of New York at Buffalo, Buffalo
来源：
BIOPHYSICAL CHEMISTRY | 1994年 / 51卷 / 2-3期
关键词：
MONTE CARLO SIMULATION; HYDRATION; POLARIZATION; NUCLEOTIDE BASES;
D O I：
10.1016/0301-4622(94)00046-8
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
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收藏
页码：253 / 261
页数：9
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