| RRC ID |
41659
|
| 著者 |
Yamaguchi H, Siebers JG, Furukawa A, Otagiri N, Osman R.
|
| タイトル |
Molecular dynamics simulation of a DNA containing a single strand break.
|
| ジャーナル |
Radiat Prot Dosimetry
|
| Abstract |
Molecular dynamics simulations were performed for a dodecamer DNA containing a single strand break (SSB), which has been represented by a 3'-OH deoxyribose and 5'-OH phosphate in the middle of the strand. Molecular force field parameters of the 5'-OH phosphate region were determined from an ab initio calculation at the HF/6-31G level using the program package GAMESS. The DNA was placed in a periodic boundary box with water molecules and Na+ counter-ions to produce a neutralised system. After minimisation, the system was heated to 300 K, equilibrated and a production run at constant NTP was executed for 1 ns using AMBER 4.1. Snapshots of the SSB-containing DNA and a detailed analysis of the equilibrated average structure revealed surprisingly small conformational changes compared to normal DNA. However, dynamic properties calculated using the essential dynamics method showed some features that may be important for the recognition of this damage by repair enzymes.
|
| 巻・号 |
99(1-4)
|
| ページ |
103-8
|
| 公開日 |
2002-1-1
|
| DOI |
10.1093/oxfordjournals.rpd.a006737
|
| PMID |
12194259
|
| MeSH |
Base Pairing
Base Sequence
Computer Simulation*
DNA Damage*
DNA, Single-Stranded / chemistry*
DNA, Single-Stranded / radiation effects
Deoxyribose / analogs & derivatives
Hydrogen Bonding
Models, Molecular
Nucleic Acid Conformation*
|
| IF |
0.773
|
| 引用数 |
6
|
|
WOS 分野
|
NUCLEAR SCIENCE & TECHNOLOGY
RADIOLOGY, NUCLEAR MEDICINE & MEDICAL IMAGING
PUBLIC, ENVIRONMENTAL & OCCUPATIONAL HEALTH
ENVIRONMENTAL SCIENCES
|
| リソース情報 |
| ヒト・動物細胞 |
|
