Development of an efficient method combining quantum chemistry and machine learning to evolve PCR technology and gene mutation analysis

于2022财政年度，已完成“空间/键”（TS/TB）轨道相互作用分析的内部编程代码开发。该分析用于研究生物系统中分子片段之间的化学相互作用，特别是含突变核碱基O 6-甲基鸟嘌呤的DNA模型。计算了氢键强度、π堆积和片段间结合能的定性分解等特征，从电子结构的角度揭示了O 6-甲基鸟嘌呤错配胸腺嘧啶而非胞嘧啶的驱动力，解释了实验研究中相应突变的存在.

During FY2022, the development of in-house programming code for "Through-space/bond" (TS/TB) orbital interaction analysis was finished. This analysis was developed to investigate chemical interactions between molecule fragments in bio-systems.In particular, DNA model containing O6-methylguanine, the mutated nucleobase, was studied using TS/TB. Characteristics such as strength of hydrogen bonds, pi-stacking, and qualitative decomposition of inter-fragment binding energy were calculated.Results revealed the driving force of mispairing the O6-methylguanine with thymine rather than with cytosine in DNA sequence from the electronic structure point of view, which explains the presence of corresponding mutation in experimental studies.