MOLECULAR-DYNAMICS STUDIES OF THE BEHAVIOR OF WATER-MOLECULES AND SMALL IONS IN CONCENTRATED-SOLUTIONS OF POLYMERIC B-DNA

被引：54

作者：

FORESTER, TR

MCDONALD, IR

机构：

[1] Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, Lensfield Road

来源：

MOLECULAR PHYSICS | 1991年 / 72卷 / 03期

关键词：

D O I：

10.1080/00268979100100481

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：

Molecular dynamics calculations are carried out for systems of hexagonally packed B-DNA molecules in aqueous solutions containing Na+, Ca2+ and Cl- ions. Attention is focussed on the static ordering and dynamics of water molecules and small ions in the vicinity of the DNA. Results are reported for hydration numbers, solvent molecule mobilities and DNA-counterion distributions, and comparison is made with the available experimental data and with simulations of related systems.

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页码：643 / 660

页数：18

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