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

共 50 条

[31] A pulse radiolysis study on the reactions of hydroxyl radical and sulfate radical anion with guanidine derivatives in aqueous solution
Morimoto, Shota
Ito, Takeo
Fujita, Shin-ichi
Nishimoto, Sei-ichi
CHEMICAL PHYSICS LETTERS, 2008, 461 (4-6) : 300 - 304
[32] STRUCTURE AND DYNAMICS OF Zr4+ IN AQUEOUS SOLUTION: AN AB INITIO QM/MM MOLECULAR DYNAMICS STUDY
Suwardi
Pranowo, Harno Dwi
Armunanto, Ria
INDONESIAN JOURNAL OF CHEMISTRY, 2015, 15 (02) : 155 - 162
[33] Ultrafast excited-state deactivation of 9-methylhypoxanthine in aqueous solution: A QM/MM MD study
Guo, Xugeng
Yuan, Huijuan
An, Beibei
Zhu, Qiuling
Zhang, Jinglai
JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (15):
[34] QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution
Lan, Zhenggang
Lu, You
Fabiano, Eduardo
Thiel, Walter
CHEMPHYSCHEM, 2011, 12 (10) : 1989 - 1998
[35] Fate of the radical anion of perfluoroaromatic compounds in aqueous solution. A pulse radiolysis study
Shoute, LCT
RADIATION PHYSICS AND CHEMISTRY, 1997, 49 (01): : 25 - 28
[36] QM/MM studies of the mechanism of uracil-DNA glycosylase.
Dinner, AR
Blackburn, GM
Karplus, M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U384 - U384
[37] Ab initio study on the structure and splitting of the uracil dimer anion radical
Voityuk, AA
Rosch, N
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (44): : 8335 - 8338
[38] Ultraviolet Spectroscopy of Protein Backbone Transitions in Aqueous Solution: Combined QM and MM Simulations
Jiang, Jun
Abramavicius, Darius
Bulheller, Benjamin M.
Hirst, Jonathan D.
Mukamel, Shaul
JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (24): : 8270 - 8277
[39] PULSE RADIOLYSIS OF PENICILLAMINE IN AQUEOUS SOLUTION - THIYL RADICAL AND DISULPHIDE RADICAL ANION
PURDIE, JW
GILLIS, HA
KLASSEN, NV
JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1971, (19): : 1163 - &
[40] QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
Francisco Ramírez
Gonzalo Díaz Mirón
Mariano C. González Lebrero
Damian A. Scherlis
Theoretical Chemistry Accounts, 2018, 137

← 1 2 3 4 5 →