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Beyond Terrestrial Biology: Charting the Chemical Universe of α-Amino Acid Structures

Meringer, Markus and Cleaves, H. James and Freeland, Stephen J. (2013) Beyond Terrestrial Biology: Charting the Chemical Universe of α-Amino Acid Structures. Journal of Chemical Information and Modeling, 53 (11), pp. 2851-2862. ACS Publications. doi: 10.1021/ci400209n. ISSN 1549-9596.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ci400209n


Abstract: α-Amino acids are fundamental to biochemistry as the monomeric building blocks with which cells construct proteins according to genetic instructions. However, the 20 amino acids of the standard genetic code represent a tiny fraction of the number of α-amino acid chemical structures that could plausibly play such a role, both from the perspective of natural processes by which life emerged and evolved, and from the perspective of human-engineered genetically coded proteins. Until now, efforts to describe the structures comprising this broader set, or even estimate their number, have been hampered by the complex combinatorial properties of organic molecules. Here, we use computer software based on graph theory and constructive combinatorics in order to conduct an efficient and exhaustive search of the chemical structures implied by two careful and precise definitions of the α-amino acids relevant to coded biological proteins. Our results include two virtual libraries of α-amino acid structures corresponding to these different approaches, comprising 121 044 and 3 846 structures, respectively, and suggest a simple approach to exploring much larger, as yet uncomputed, libraries of interest.

Item URL in elib:https://elib.dlr.de/86414/
Document Type:Article
Title:Beyond Terrestrial Biology: Charting the Chemical Universe of α-Amino Acid Structures
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meringer, MarkusMarkus.Meringer (at) dlr.deUNSPECIFIED
Cleaves, H. JamesEarth-Life Science Institute, Tokyo Institute of TechnologyUNSPECIFIED
Freeland, Stephen J.University of Hawaii, NASA Astribiology InstituteUNSPECIFIED
Date:25 November 2013
Journal or Publication Title:Journal of Chemical Information and Modeling
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1021/ci400209n
Page Range:pp. 2851-2862
Publisher:ACS Publications
Keywords:amino acids, early evolution, structure generation, constitutional isomers, isomer spaces, compound libraries
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Earth Observation
DLR - Research theme (Project):R - Vorhaben Entwicklung von Atmosphärenprozessoren (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:18 Dec 2013 14:53
Last Modified:18 Dec 2013 14:53

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