Hofmeister series and ionic effects of alkali metal ions on DNA conformation transition in normal and less polarised water solvent

被引：8

作者：

Wen, Jing ^{[1
,2
]}

Shen, Xin ^{[1
,2
]}

Shen, Hao ^{[1
,2
]}

Zhang, Feng-Shou ^{[1
,2
,3
]}

机构：

[1] Beijing Normal Univ, Coll Nucl Sci & Technol, Key Lab Beam Technol & Mat Modificat, Minist Educ, Beijing 100875, Peoples R China

[2] Beijing Radiat Ctr, Beijing, Peoples R China

[3] Ctr Theoret Nucl Phys, Natl Lab Heavy Ion Accelerator Lanzhou, Lanzhou, Peoples R China

来源：

MOLECULAR PHYSICS | 2014年 / 112卷 / 20期

基金：

中国国家自然科学基金;

关键词：

DNA; Hofmeister effect; less polarised solvent; ionic effects; molecular liquids; BROWNIAN DYNAMICS SIMULATIONS; B-A TRANSITION; MOLECULAR-DYNAMICS; NUCLEIC-ACIDS; CATION INTERACTIONS; COUNTERION BINDING; FORCE-FIELD; DODECAMER; FLEXIBILITY; STABILITY;

D O I：

10.1080/00268976.2014.906674

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：

Normal and less polarised water models are used as the solvent to investigate Hofmeister effects and alkali metal ionic effects on dodecamer d(CGCGAATTCGCG) B-DNA with atomic dynamics simulations. As normal water solvent is replaced by less polarised water, the Hofmeister series of alkali metal ions is changed from Li+ > Na+ similar or equal to K+ similar or equal to Cs+ similar or equal to Rb+ to Li+ > Na+ > K+ > Rb+ > Cs+. In less polarised water, DNA experiences the B -> A conformational transition for the lighter alkali metal counterions (Li+, Na+ and K+). However, it keeps B form for the heavier ions (Rb+ and Cs+). We find that the underlying cause of the conformation transition for these alkali metal ions except K+ is the competition between water molecules and counterions coupling to the free oxygen atoms of the phosphate groups. For K+ ions, the 'economics' of phosphate hydration and 'spine of hydration' are both concerned with the DNA helixes changing.

引用

页码：2707 / 2719

页数：13