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.

引用

页码：253 / 261

页数：9

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