Eisenhaber F, Tumanian V G
Biofizika. 1988 May-Jun;33(3):422-9.
The results of a Monte Carlo simulation of the hydration shell of two polynucleotides poly (dA-dC).poly(dG-dT) and poly(dA-dG).poly(dC-dT) are reported. This study is a part of a series of Monte Carlo computations of the hydration of regular polydeoxyribonucleotides with dinucleotide repeat aimed at looking for dependences of hydration shell structure on base sequence. The coordinates of the main local maximal of water density near the polymers and the topology of the most probable one- and two-membered water bridges are published. For most of the sequences a common primary hydration of base edges of successive base pairs is characteristic. The AT-homopolymeric sequence represents an exception with autonomous primary hydration of a base pair in both grooves, which correlates with the sequence-dependent flexibility and the occurrence of bends of DNA.
报道了对两种多核苷酸聚（dA-dC）·聚（dG-dT）和聚（dA-dG）·聚（dC-dT）水合壳层的蒙特卡罗模拟结果。本研究是一系列针对具有二核苷酸重复的规则聚脱氧核糖核苷酸水合作用的蒙特卡罗计算的一部分，旨在寻找水合壳层结构对碱基序列的依赖性。公布了聚合物附近水密度主要局部最大值的坐标以及最可能的一元和二元水桥的拓扑结构。对于大多数序列而言，连续碱基对的碱基边缘存在共同的初级水合作用是其特征。AT同聚物序列是个例外，在两条沟中碱基对都有自主的初级水合作用，这与序列依赖性柔韧性和DNA弯曲的出现相关。
