Microsolvation of uracil anion radical in aqueous solution: a QM/MM study

被引：6

作者：

Brancato, Giuseppe ^{[1
]}

Rega, Nadia ^{[2
]}

Barone, Vincenzo ^{[3
,4
]}

机构：

[1] IIT NEST Ctr Nanotechnol Innovat, Italian Inst Technol, I-56125 Pisa, Italy

[2] Univ Federico II, Dipartimento Chim, I-80126 Naples, Italy

[3] INFN Sez Pisa, I-56127 Pisa, Italy

[4] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 500卷 / 1-3期

关键词：

INITIO MOLECULAR-DYNAMICS; GAUSSIAN-ORBITALS; EXCESS ELECTRON; DENSITY-MATRIX; RARE TAUTOMERS; THYMINE; STABILIZATION; SPECTROSCOPY; PARAMETERS; ENERGIES;

D O I：

10.1016/j.cplett.2010.09.078

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Radical species of the nucleic acid bases (NABs) play a primary role in radiation damage and electron transfer processes of DNA. In the present work, a novel QM/MM model for simulating molecular systems in the liquid phase has been applied to study the microsolvation of the uracil anion radical in comparison with the parent molecule. Moreover, we have analyzed the vertical detachment energy as a function of structural intramolecular and intermolecular fluctuations in order to find molecular modes that may possibly promote the electron transfer process. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：104 / 110

页数：7

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