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First-Principles Simulations of Biological Molecules Subjected to Ionizing Radiation
Annual Review of Physical Chemistry ( IF 11.7 ) Pub Date : 2021-04-20 , DOI: 10.1146/annurev-physchem-101419-013639
Karwan Ali Omar 1, 2 , Karim Hasnaoui 3, 4 , Aurélien de la Lande 1
Affiliation  

Ionizing rays cause damage to genomes, proteins, and signaling pathways that normally regulate cell activity, with harmful consequences such as accelerated aging, tumors, and cancers but also with beneficial effects in the context of radiotherapies. While the great pace of research in the twentieth century led to the identification of the molecular mechanisms for chemical lesions on the building blocks of biomacromolecules, the last two decades have brought renewed questions, for example, regarding the formation of clustered damage or the rich chemistry involving the secondary electrons produced by radiolysis. Radiation chemistry is now meeting attosecond science, providing extraordinary opportunities to unravel the very first stages of biological matter radiolysis. This review provides an overview of the recent progress made in this direction, focusing mainly on the atto- to femto- to picosecond timescales. We review promising applications of time-dependent density functional theory in this context.

中文翻译:


生物分子受到电离辐射的第一性原理模拟

电离射线会对正常调节细胞活动的基因组、蛋白质和信号通路造成损害,产生有害后果,例如加速衰老、肿瘤和癌症,但也会在放射治疗的背景下产生有益影响。虽然 20 世纪的研究进展迅速,导致对生物大分子构建块上化学损伤的分子机制的识别,但过去 20 年带来了新的问题,例如,关于成簇损伤的形成或丰富的化学涉及辐射分解产生的二次电子。辐射化学现在与阿秒科学相遇,为解开生物物质辐射分解的最初阶段提供了非凡的机会。本次审查概述了最近在这个方向上取得的进展,主要关注阿托到飞秒到皮秒的时间尺度。我们回顾了时间相关密度泛函理论在这方面的有前景的应用。

更新日期:2021-04-21
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