PROBING THE STACKING INTERACTION IN NUCLEIC ACIDS

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目及 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们想继续计算在胍的N3位氢化后CpG步骤中核酸碱基之间的相互作用。我们的计算与一个小的，3-21+G，基组表明，胍从相反的链可以交联。完成较大基组的计算将需要更多的时间。此外，我们想探索胞嘧啶甲基化在CpG步骤中的作用，并计算TpA步骤。

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.