Elliott R J, Goodfellow J M
Department of Crystallography, Birkbeck College, London, U.K.
J Theor Biol. 1987 Aug 21;127(4):403-12. doi: 10.1016/s0022-5193(87)80138-8.
A knowledge of structural and energetic aspects of water- and ion-nucleic acid interactions is essential for the understanding of the role of solvent and counterions in stabilising the various helical forms of nucleic acids. In this study, Monte Carlo computer simulation techniques have been used to predict structural properties of solvent networks in small nucleic acid crystal hydrates containing the ions sodium, ammonium and calcium. Appropriate parameters to describe the interaction potentials of the ions are added to those previously developed for water and nucleic acid atoms. A comparison is made between the predicted and experimental results and it is concluded that the potential functions used lead to simulated solvent structure in reasonable agreement with experimental data, at least in the cases of sodium and calcium. It is now feasible to use these functions in studies of hydration of larger helical fragments of nucleic acids of more direct biological interest.
了解水和离子与核酸相互作用的结构和能量方面，对于理解溶剂和抗衡离子在稳定核酸各种螺旋形式中的作用至关重要。在本研究中，蒙特卡罗计算机模拟技术已被用于预测含有钠、铵和钙等离子的小核酸晶体水合物中溶剂网络的结构性质。将描述离子相互作用势的适当参数添加到先前为水和核酸原子开发的参数中。对预测结果和实验结果进行了比较，得出的结论是，所使用的势函数导致模拟的溶剂结构与实验数据合理吻合，至少在钠和钙的情况下是如此。现在，在对更具直接生物学意义的较大核酸螺旋片段的水合作用研究中使用这些函数是可行的。
