Goodfellow J M
J Theor Biol. 1984 Mar 21;107(2):261-74. doi: 10.1016/s0022-5193(84)80027-2.
A detailed knowledge of structural and energetic aspects of water-nucleic acid interactions is essential for understanding the role of solvent in stabilizing the various helical forms of nucleic acids. In this study, computer simulation techniques have been used to predict structural properties of solvent networks in small nucleic acid crystal hydrates. A detailed comparison of predicted and experimental results on the structure of the solvent networks is presented and includes an analysis of both the local environment and hydrogen bond pattern of each water molecule. A correlation between the environment of each unique water molecule and its energetic properties (such a dipole moment and binding energy) is seen. As in the previous studies on small amino acid hydrate crystals, non-pair additive (cooperative) effects are found to be non-negligible. It is concluded that the potential functions used in this initial study lead to simulated solvent networks in reasonable agreement with experimental data. Thus, it is now feasible to use them in studies of hydration of larger helical fragments of nucleic acids of more direct biological interest.
深入了解水与核酸相互作用的结构和能量方面对于理解溶剂在稳定核酸各种螺旋形式中的作用至关重要。在本研究中，计算机模拟技术已被用于预测小型核酸晶体水合物中溶剂网络的结构性质。本文给出了溶剂网络结构的预测结果与实验结果的详细比较，包括对每个水分子的局部环境和氢键模式的分析。可以看出每个独特水分子的环境与其能量性质（如偶极矩和结合能）之间存在相关性。正如之前对小型氨基酸水合物晶体的研究一样，发现非成对加和（协同）效应不可忽略。得出的结论是，本初步研究中使用的势函数导致模拟的溶剂网络与实验数据合理吻合。因此，现在将它们用于研究更具直接生物学意义的较大核酸螺旋片段的水合作用是可行的。
