摘要
The search for the chemical origins of life represents a long-standing and continuously debated enigma. Despite its exceptional complexity, in the last decades the field has experienced a revival, also owing to the exponential growth of the computing power allowing for efficiently simulating the behavior of matter—including its quantum nature—under disparate conditions found, e.g., on the primordial Earth and on Earth-like planetary systems (i.e., exoplanets). In this minireview, we focus on some advanced computational methods capable of efficiently solving the Schrödinger equation at different levels of approximation (i.e., density functional theory)—such as ab initio molecular dynamics—and which are capable to realistically simulate the behavior of matter under the action of energy sources available in prebiotic contexts. In addition, recently developed metadynamics methods coupled with first-principles simulations are here reviewed and exploited to answer to old enigmas and to propose novel scenarios in the exponentially growing research field embedding the study of the chemical origins of life.
摘要译文
对生命的化学起源的寻找代表了一个长期而连续的争论。尽管具有出色的复杂性，但在过去的几十年中，由于计算能力的指数增长，该领域也经历了复兴地球和类似地球的行星系统（即系外行星）。在此MinireView中，我们专注于一些能够在不同级别的近似级别（即密度函数理论）上有效求解Schrödinger方程的高级计算方法，例如从头开始分子动力学，并且能够现实地模拟在物质行为下的行为。能源在益生元背景下可用的作用。此外，在这里对最近开发的元动力学方法以及第一原理模拟进行了审查和利用，以回答旧的谜团，并在嵌入生命的化学起源的指数增长的研究领域中提出新的情景。
Gabriele Amante;Judit E. Sponer;Jiri Sponer;Franz Saija;Giuseppe Cassone. A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks[J]. Entropy; International and Interdisciplinary Journal of Entropy and Information Studies, 2022,24(8): 1012