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

开发一种结合量子化学和机器学习的有效方法来发展 PCR 技术和基因突变分析

• 批准号: 22KJ2450
• 负责人: IVONINA Mariia
• 金额: $ 1.09万
• 依托单位: Kyushu University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2023
• 资助国家: 日本
• 起止时间: 2023-03-08 至 2024-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22KJ2450/
• 关键词: DNA mutations; O6-methylguanine; Quantum chemistry; TS/TB analysis; Orbital interactions

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.

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.

项目成果

Analyzing chemical bonds via “Through-space/Through-bond” method: application to DNA mutations

通过“空间/键合”方法分析化学键：在 DNA 突变中的应用

• 发表时间: 2022
• 作者: M. Ivonina;Y. Orimoto;and Y. Aoki
• 通讯作者: and Y. Aoki

Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations

分析分子轨道相互作用的空间/键合方法及其在 DNA 突变中的应用

• 发表时间: 2023
• 作者: M. Ivonina;Y. Orimoto;Y. Aoki
• 通讯作者: Y. Aoki

Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis

通过空间/键轨道相互作用分析探索 O6-甲基鸟嘌呤损伤 DNA 的诱变机制

• 发表时间: 2022
• 作者: M. Ivonina;Y. Orimoto，Y. Aoki
• 通讯作者: Y. Orimoto，Y. Aoki