The electronic structure of DNA related periodic polymers
The electronic structure of DNA related periodic polymers
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DNA相关周期性聚合物的电子结构
DOI：
10.1063/1.445294
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发表时间：
1983
影响因子：
4.4
通讯作者：
J. Ladik
中科院分区：
文献类型：
--
作者：
P. Otto;E. Clementi;J. Ladik
本文报道了使用最小原子基集对胞嘧啶、胸腺嘧啶、腺嘌呤和鸟嘌呤堆栈的单链周期性B - DNA模型以及分别以腺苷和胸腺嘧啶为重复单元的两个多核苷酸进行从头算LCAO Hartree-Fock晶体轨道计算的结果。此外，我们还讨论了代表B‐DNA双螺旋结构简单模型的两个聚（碱基对），聚（腺嘌呤-胸腺嘧啶）和聚（鸟嘌呤-胞嘧啶）的能带结构。
Results of ab initio LCAO Hartree–Fock crystal orbital calculations using a minimal atomic basis set are reported for the single stranded periodic B‐DNA models of cytosine, thymine, adenine, and guanine stacks and two polynucleotides with adenosine and thymidine as repeating unit, respectively. Further, the energy band structures of two poly(base pairs), poly(adenine–thymine), and poly(guanine–cytosine), representing a simple model of the B‐DNA double helix are discussed.