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A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks
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SYSNO ASEP 0560737 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks Author(s) Amante, G. (IT)
Šponer, Judit E. (BFU-R) RID, ORCID
Šponer, Jiří (BFU-R) RID, ORCID
Saija, F. (IT)
Cassone, G. (IT)Number of authors 5 Article number 1012 Source Title Entropy. - : MDPI
Roč. 24, č. 8 (2022)Number of pages 20 s. Publication form Online - E Language eng - English Country CH - Switzerland Keywords prebiotic chemistry ; astrobiology ; origins of life ; ab initio molecular dynamics ; metadynamics ; density functional theory Subject RIV CE - Biochemistry OECD category Physical chemistry Method of publishing Open access Institutional support BFU-R - RVO:68081707 UT WOS 000846170900001 EID SCOPUS 85137354629 DOI 10.3390/e24081012 Annotation 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. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2023 Electronic address https://www.mdpi.com/1099-4300/24/8/1012
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