Research in origins of life is an intrinsically multi-disciplinary field, aimed at finding answers to the formidably complex problem of understanding the emergence of life from the modern versions of Charles Darwin's celebrated “primordial soup”. In the last few years, thanks to the increasing computational power and the development of sophisticated theoretical and numerical methods, several computational chemistry and physics groups have invested this field, providing new microscopic insights on fundamental prebiotic chemistry phenomena possibly occurring in the early Earth and outer space. This review presents the most successful and powerful approaches in computational chemistry, and the main results thus obtained in prebiotic chemistry and origins of life. The aim of this work is both to describe the state-of-the-art in computational prebiotic chemistry, possibly useful both to theorists and experimentalists in origins of life research, and to suggest future directions and new perspectives offered by modern simulation tools.

生命起源研究本质上是一个多学科领域，旨在从查尔斯·达尔文著名的“原始汤”的现代版本中找到理解生命出现这一极其复杂的问题的答案。在过去的几年里，由于计算能力的提高以及复杂理论和数值方法的发展，一些计算化学和物理小组已经投资了这个领域，为可能发生在早期地球和外层的基本前生物化学现象提供了新的微观见解。空间。这篇综述介绍了计算化学中最成功和最强大的方法，以及由此在益生元化学和生命起源方面获得的主要成果。