A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks

0560737 - BFÚ 2023 RIV CH eng J - Journal Article
Amante, G. - Šponer, Judit E. - Šponer, Jiří - Saija, F. - Cassone, G.
A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.
Entropy. Roč. 24, č. 8 (2022), č. článku 1012. E-ISSN 1099-4300
Institutional support: RVO:68081707
Keywords : prebiotic chemistry * astrobiology * origins of life * ab initio molecular dynamics * metadynamics * density functional theory
OECD category: Physical chemistry
Impact factor: 2.7, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1099-4300/24/8/1012

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 Schrodinger 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.
Permanent Link: https://hdl.handle.net/11104/0340755