A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.
A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.
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DOI：
10.3390/e24081012
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发表时间：
2022-07-22
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影响因子：
--
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寻找生命的化学起源是一个长期存在并不断争论的谜。尽管它异常复杂，但在过去的几十年里，该领域经历了复兴，这也是由于计算能力的指数增长，允许有效地模拟物质的行为-包括其量子性质-在不同的条件下发现，例如，在原始地球和类地行星系统上（即，系外行星）。在这篇简短的评论中，我们专注于一些先进的计算方法，能够有效地解决薛定谔方程在不同水平的近似（即，密度泛函理论）-例如从头算分子动力学-并且能够真实地模拟在前生物环境中可用的能量源的作用下的物质行为。此外，最近开发的元自洽方法加上第一性原理模拟在这里审查和利用回答老谜，并提出新的方案，在指数增长的研究领域嵌入生命的化学起源的研究。
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.
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影响因子：
4.6
作者：
Cassone G;Pietrucci F;Saija F;Guyot F;Sponer J;Sponer JE;Saitta AM
通讯作者：
Saitta AM
影响因子：
3.7
作者：
Cassone, Giuseppe;Sofia, Adriano;Sponer, Jiri
通讯作者：
Sponer, Jiri
影响因子：
3.3
作者：
Cassone, Giuseppe;Giaquinta, Paolo V.;Saitta, A. Marco
通讯作者：
Saitta, A. Marco
影响因子：
7.9
作者：
Cassone, Giuseppe;Saija, Franz;Cecchi-Pestellini, Cesare
通讯作者：
Cecchi-Pestellini, Cesare
影响因子：
5.7
作者：
Cassone, Giuseppe
通讯作者：
Cassone, Giuseppe