DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical

Y. Wu; C. J. Mundy; M. E. Colvin; Roberto Car

DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical

Y. Wu, C. J. Mundy, M. E. Colvin, Roberto Car

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

The Car-Parrinello molecular dynamics1 (CPMD) method has proven itself to be one of the most successful techniques in elucidating important chemical phenomena. In a previous study we performed an exhaustive study of the possible chemical reactions that can occur when guanine interacts with an OH radical in the gas phase3 We first examined all possible reactions of thymine with an OH radical in the gas phase with both CPMD and static quantum chemical mechanisms. Through WC analysis we find that sigma-electron loss is responsible for the hydrogen atom transfer to form a thymine cation radical and water. We also performed reactions of the aforementioned DNA bases in the presence of explicit water. Our results here will be discussed as well as a comparison to calculations performed with static quantum chemical solvent models.

Original language	English (US)
Title of host publication	2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Editors	M. Laudon, B. Romanowicz
Pages	380-381
Number of pages	2
Volume	3
State	Published - Dec 1 2003
Event	2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States Duration: Feb 23 2003 → Feb 27 2003

Other

Other	2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Country/Territory	United States
City	San Francisco, CA
Period	2/23/03 → 2/27/03

All Science Journal Classification (ASJC) codes

Engineering(all)

Cite this

@inproceedings{f9c3815b4ef149a8a1e9ae7813ce88cc,

title = "DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical",

abstract = "The Car-Parrinello molecular dynamics1 (CPMD) method has proven itself to be one of the most successful techniques in elucidating important chemical phenomena. In a previous study we performed an exhaustive study of the possible chemical reactions that can occur when guanine interacts with an OH radical in the gas phase3 We first examined all possible reactions of thymine with an OH radical in the gas phase with both CPMD and static quantum chemical mechanisms. Through WC analysis we find that sigma-electron loss is responsible for the hydrogen atom transfer to form a thymine cation radical and water. We also performed reactions of the aforementioned DNA bases in the presence of explicit water. Our results here will be discussed as well as a comparison to calculations performed with static quantum chemical solvent models.",

author = "Y. Wu and Mundy, {C. J.} and Colvin, {M. E.} and Roberto Car",

year = "2003",

month = dec,

day = "1",

language = "English (US)",

isbn = "0972842209",

volume = "3",

pages = "380--381",

editor = "M. Laudon and B. Romanowicz",

booktitle = "2003 Nanotechnology Conference and Trade Show - Nanotech 2003",

note = "2003 Nanotechnology Conference and Trade Show - Nanotech 2003 ; Conference date: 23-02-2003 Through 27-02-2003",

}

TY - GEN

T1 - DNA base damage

T2 - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003

AU - Wu, Y.

AU - Mundy, C. J.

AU - Colvin, M. E.

AU - Car, Roberto

PY - 2003/12/1

Y1 - 2003/12/1

N2 - The Car-Parrinello molecular dynamics1 (CPMD) method has proven itself to be one of the most successful techniques in elucidating important chemical phenomena. In a previous study we performed an exhaustive study of the possible chemical reactions that can occur when guanine interacts with an OH radical in the gas phase3 We first examined all possible reactions of thymine with an OH radical in the gas phase with both CPMD and static quantum chemical mechanisms. Through WC analysis we find that sigma-electron loss is responsible for the hydrogen atom transfer to form a thymine cation radical and water. We also performed reactions of the aforementioned DNA bases in the presence of explicit water. Our results here will be discussed as well as a comparison to calculations performed with static quantum chemical solvent models.

AB - The Car-Parrinello molecular dynamics1 (CPMD) method has proven itself to be one of the most successful techniques in elucidating important chemical phenomena. In a previous study we performed an exhaustive study of the possible chemical reactions that can occur when guanine interacts with an OH radical in the gas phase3 We first examined all possible reactions of thymine with an OH radical in the gas phase with both CPMD and static quantum chemical mechanisms. Through WC analysis we find that sigma-electron loss is responsible for the hydrogen atom transfer to form a thymine cation radical and water. We also performed reactions of the aforementioned DNA bases in the presence of explicit water. Our results here will be discussed as well as a comparison to calculations performed with static quantum chemical solvent models.

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UR - http://www.scopus.com/inward/citedby.url?scp=6344280876&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:6344280876

SN - 0972842209

SN - 9780972842204

VL - 3

SP - 380

EP - 381

BT - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003

A2 - Laudon, M.

A2 - Romanowicz, B.

Y2 - 23 February 2003 through 27 February 2003

ER -

DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical

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