Theoretical account of the 'spine of hydration' in the minor groove of duplex d(CGCGAATTCGCG).
Theoretical account of the 'spine of hydration' in the minor groove of duplex d(CGCGAATTCGCG).
复制标题
双链体 d(CGCGAATTCGCG) 小沟中“水合脊柱”的理论解释。
DOI：
10.1080/07391102.1990.10508553
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发表时间：
1990
影响因子：
4.4
通讯作者：
Beveridge,DL
中科院分区：
文献类型：
--
作者：
Subramanian,PS;Swaminathan,S;Beveridge,DL
B型DNA的水合作用涉及一种新的有序水分子序列，这种序列位于被称为水合脊柱的小沟中。AATT区域中有序沃茨的位置已被确定，并表明A-N3和T-02受体位点之间的水桥。基于Monte Carlo模拟的水化理论计算表明，水桥对分子间势的处方比正则几何和晶体几何的选择更敏感。GROMOS力场和SPC模型的水示出给一个准确的理论帐户的实验数据。
The hydration of B-form DNA involves a novel sequence of ordered water molecules in the minor groove known as the spine of hydration. The positions of the ordered waters in the AATT region have been determined and indicate water bridges between the A-N3 and T-02 acceptor sites. Theoretical calculation on hydration based on Monte Carlo simulation show that the water bridges are more sensitive to the prescription for intermolecular potentials than the choice of canonical vs. crystallographic geometry. The GROMOS force field and the SPC model for water are shown to give an accurate theoretical account of the experimental data.