PROBING THE STACKING INTERACTION IN NUCLEIC ACIDS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们想继续计算核酸碱基之间的相互作用，在CpG步骤中，在鸟嘌呤类化合物的N3位氢化。我们用较小的3-21+G基组进行的计算表明，来自相反链的胍类化合物可能是交联的。要完成基数较大的计算，将需要分配更多的时间。此外，我们还想探讨胞嘧啶甲基化在CpG步骤中的作用，并对TPA步骤进行计算。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We would like to continue the calculations of interactions between nucleic acid bases in a CpG step upon hydrogenation at N3 position of guanidines. Our calculations with a small, 3-21+G, basis set indicate that guanidines from opposite strands may be cross-linked. Completion of the calculations with larger basis sets will require further time allocation. In addition, we would like to explore the role of methylation of cytosine in CpG steps and to perform calculations for a TpA step.