...
【24h】

Studies on the torsions of nucleic acids using ABEEM sigma pi/MM method

机译:使用ABEEM sigma pi / MM方法研究核酸的扭转

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       

摘要

The biological functions of DNA are related to its conformation. In this work, potential energy profiles of nucleic acid torsions associated with the sugar-phosphate backbone and the glycosyl linkage were studied using the ab initio and ABEEM sigma pi/MM methods. The ABEEM sigma pi/MM well reproduced the entire potential energy profiles (not just minima) of the torsion of model compounds. The ABEEM sigma pi/MM method also gives reasonable results about the structures and dipole moments of DNA bases and interactions between bases and one water molecule. The torsions of four deoxyribonucleosides were investigated in aqueous solution through molecular dynamics simulations based on the ABEEM sigma pi/MM. Reasonable distributions of the torsional angles were observed with the pseudorotation angles in south, glycosyl torsion chi in anti conformation, and g(+) conformations for torsion gamma. The reasonable results on simulating DNA fragments in gas and aqueous solution suggest that the newly constructed ABEEM sigma pi/MM method would be robust for simulating nucleic acids.
机译:DNA的生物学功能与其构象有关。在这项工作中,使用从头算和ABEEM sigma pi / MM方法研究了与糖-磷酸骨架和糖基键相关的核酸扭转的潜在能谱。 ABEEM sigma pi / MM很好地再现了模型化合物扭转的整个势能曲线(不仅仅是最小)。 ABEEM sigma pi / MM方法还给出了有关DNA碱基的结构和偶极矩以及碱基与一个水分子之间相互作用的合理结果。通过基于ABEEM sigma pi / MM的分子动力学模拟,研究了水溶液中四种脱氧核糖核苷的扭转。观察到扭转角的合理分布,其中在南部为假旋转角,在反构象中为糖基扭转chi,对于扭转γ为g(+)构象。模拟气体和水溶液中DNA片段的合理结果表明,新构建的ABEEM sigma pi / MM方法对于模拟核酸将是可靠的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号