A molecular dynamics simulation of double-helical B-DNA including counterions and water.
A molecular dynamics simulation of double-helical B-DNA including counterions and water.
复制标题
包含抗衡离子和水的双螺旋 B-DNA 的分子动力学模拟。
DOI：
10.1073/pnas.82.19.6537
复制
发表时间：
1985
影响因子：
11.1
通讯作者：
Kollman,PA
中科院分区：
文献类型：
--
作者：
Seibel,GL;Singh,UC;Kollman,PA
我们提出了一个原子水平的分子动力学模拟的结果的5碱基对片段的双螺旋DNA与列入水和钠抗衡离子和完整的描述其静电相互作用。双螺旋的形状在整个模拟过程中保持不变，螺旋重复数计算为10.0，与实验结果合理一致。结构中最灵活的构象角是糖苷角和糖褶皱。
We present the results of an atomic level molecular dynamical simulation of a 5-base-pair fragment of double-helical DNA with inclusion of water and sodium counterions and a complete description of their electrostatic interactions. The shape of the double helix is preserved throughout the simulation, and the helix repeat is calculated to be 10.0, in reasonable agreement with experimental results. The most flexible conformational angles in the structure are the glycosidic angle and the sugar pucker.