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
收藏
页码：253 / 261
页数：9
相关论文
共 46 条
[21]   COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].
JORGENSEN, WL ;
CHANDRASEKHAR, J ;
MADURA, JD ;
IMPEY, RW ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935
[22]  
JORGENSEN WL, 1990, BOSS
[23]   THEORETICAL TREATMENT OF SOLVENT EFFECTS ON ELECTRONIC SPECTROSCOPY [J].
KARELSON, MM ;
ZERNER, MC .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (17) :6949-6957
[24]   AM1 CALCULATIONS OF REACTION FIELD EFFECTS ON THE TAUTOMERIC EQUILIBRIA OF NUCLEIC-ACID PYRIMIDINE AND PURINE-BASES AND THEIR 1-METHYL ANALOGS [J].
KATRITZKY, AR ;
KARELSON, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (05) :1561-1566
[25]   ELECTROSTATIC INTERACTION OF A SOLUTE WITH A CONTINUUM - A DIRECT UTILIZATION OF ABINITIO MOLECULAR POTENTIALS FOR THE PREVISION OF SOLVENT EFFECTS [J].
MIERTUS, S ;
SCROCCO, E ;
TOMASI, J .
CHEMICAL PHYSICS, 1981, 55 (01) :117-129
[26]   CONTINUUM MODEL-CALCULATIONS OF SOLVATION FREE-ENERGIES - ACCURATE EVALUATION OF ELECTROSTATIC CONTRIBUTIONS [J].
MOHAN, V ;
DAVIS, ME ;
MCCAMMON, JA ;
PETTITT, BM .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (15) :6428-6431
[27]   EMPIRICAL ENERGY FUNCTIONS FOR ENERGY MINIMIZATION AND DYNAMICS OF NUCLEIC-ACIDS [J].
NILSSON, L ;
KARPLUS, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (05) :591-616
[28]   SELF-CONSISTENT REACTION FIELD COMPUTATION OF THE REACTIVE CHARACTERISTICS OF DNA BASES IN WATER [J].
OROZCO, M ;
LUQUE, FJ .
BIOPOLYMERS, 1993, 33 (12) :1851-1869
[29]   OPLS POTENTIAL FUNCTIONS FOR NUCLEOTIDE BASES - RELATIVE ASSOCIATION CONSTANTS OF HYDROGEN-BONDED BASE-PAIRS IN CHLOROFORM [J].
PRANATA, J ;
WIERSCHKE, SG ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) :2810-2819
[30]   MONTE-CARLO SIMULATIONS YIELD ABSOLUTE FREE-ENERGIES OF BINDING FOR GUANINE CYTOSINE AND ADENINE URACIL BASE-PAIRS IN CHLOROFORM [J].
PRANATA, J ;
JORGENSEN, WL .
TETRAHEDRON, 1991, 47 (14-15) :2491-2501
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