Experiment vs force fields: DNA conformation from molecular dynamics simulations

被引：67

作者：

Feig, M ^{[1
]}

Pettitt, M ^{[1
]}

机构：

[1] UNIV HOUSTON,DEPT CHEM,HOUSTON,TX 77204

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1997年 / 101卷 / 38期

关键词：

D O I：

10.1021/jp971180a

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 simulations of the DNA duplex d(CCCCCTTTTT)(2) in ionic solution with AMBER and CHARMM force fields are compared. CHARMM parameters result in an A-DNA conformation with a heterogeneous backbone structure, but in the AMBER force field the DNA is found in a B-like helix with a homogeneous B-DNA backbone during the first 3.5 ns before moving close to the CHARMM structure in the A family at around 4 ns. Both structures are in partial disagreement with experiment, which reports the C/G part in A and the A/T part in B form.

引用

页码：7361 / 7363

页数：3

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