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

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    SYSNO ASEP0560737
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleA 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 authors5
    Article number1012
    Source TitleEntropy. - : MDPI
    Roč. 24, č. 8 (2022)
    Number of pages20 s.
    Publication formOnline - E
    Languageeng - English
    CountryCH - Switzerland
    Keywordsprebiotic chemistry ; astrobiology ; origins of life ; ab initio molecular dynamics ; metadynamics ; density functional theory
    Subject RIVCE - Biochemistry
    OECD categoryPhysical chemistry
    Method of publishingOpen access
    Institutional supportBFU-R - RVO:68081707
    UT WOS000846170900001
    EID SCOPUS85137354629
    DOI10.3390/e24081012
    AnnotationThe 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.
    WorkplaceInstitute of Biophysics
    ContactJana Poláková, polakova@ibp.cz, Tel.: 541 517 244
    Year of Publishing2023
    Electronic addresshttps://www.mdpi.com/1099-4300/24/8/1012
Number of the records: 1  

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