Determination of a set of parameters for the molecular modelling of phosphorothioate DNA

被引：4
|
作者：
Bertrand, HO
Pullman, A
Zakrzewska, K
Hartmann, B
Fermandjian, S
机构：
[1] Inst Biol Physicochim, Lab Biochim Theor, CNRS, F-75005 Paris, France
[2] Inst Gustave Roussy, Dept Biol Struct, CNRS, UMR 1772, F-94805 Villejuif, France
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 101卷 / 04期
关键词：
phosphorothioate DNA; force field; molecular mechanics;
D O I：
10.1007/s002140050440
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：
Phosphorothioate DNAs, have emerged as a new class of potent drugs. They are obtained by the replacement of the anionic oxygens of the phophodiester backbone by sulphur. A set of parameters has been developed for the FLEX force field implemented in JUMNA 10.0 to take into account the influence of sulphur on the structure of the DNA double helix. The consistency of our parameters was tested by modelling a phosphorothioate oligomer namely d(GC)8. d(GC)8. Results, obtained on both R-ps and S-ps diastereoisomers, were compared to the phosphodiester counterpart and are in agreement with available experimental data. Thus, our set of parameters seems suitable for further molecular modelling of other phosphorothioate oligomers.
引用
收藏
页码：269 / 273
页数：5
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