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Computational Exploration of the Chemical Space Surrounding the Molecules of Life

Meringer, Markus and Cleaves, H. James (2019) Computational Exploration of the Chemical Space Surrounding the Molecules of Life. Science of Early Life Conference 2019, 18.-20. Nov. 2019, Kloster Seeon, Germany.

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Official URL: https://www.cup.lmu.de/oc/trapp/sel2019.html


How the transition of disorganized, inanimate matter to organized, living systems took place on our planet and might have occurred on other bodies of our solar system or elsewhere in the universe is one of the fundamental questions studied in the field of astrobiology. The only instance of life known so far is the terrestrial one, and all living organisms on Earth share many of the same biochemical foundations with respect to reproduction and metabolism. These biochemical foundations rely on a small pool of biomolecules, which represent a minute subset of plausible structural analogs, which themselves form only a very small fraction of all possible chemical compounds in chemical space. We believe that one key to understanding the origins of life is to study biomolecules in the context of their surrounding neighborhood in chemical space. Using unique software tools, so-called structure generators, we are able to exhaustively construct well defined subsets of chemical space. These virtual compound libraries are then computationally analyzed with respect to the physico-chemical properties of their constituents. In this talk some basic mathematical models and computational aspects of generating molecular structures are presented, results concerning the amino acid alphabet, nucleotide analogs and the core of intermediary metabolism are summarized, and perspectives of ongoing studies related to astrobiology exploration missions are outlined.

Item URL in elib:https://elib.dlr.de/130400/
Document Type:Conference or Workshop Item (Speech)
Title:Computational Exploration of the Chemical Space Surrounding the Molecules of Life
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meringer, MarkusMarkus.Meringer (at) dlr.dehttps://orcid.org/0000-0001-8526-2429
Cleaves, H. JamesEarth-Life Science Institute, Tokyo Institute of TechnologyUNSPECIFIED
Date:20 November 2019
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:No
Keywords:chemical space, structure generation algorithms, virtual libraries, amino acids, nucleotide analogs, intermediary metabolism, origins of life, astrobiology
Event Title:Science of Early Life Conference 2019
Event Location:Kloster Seeon, Germany
Event Type:international Conference
Event Dates:18.-20. Nov. 2019
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space Exploration
DLR - Research area:Raumfahrt
DLR - Program:R EW - Space Exploration
DLR - Research theme (Project):R - Explorationsstudien (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:25 Nov 2019 13:08
Last Modified:25 Nov 2019 13:08

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