CCDC 2005495: Experimental Crystal Structure Determination

Related Article: I. Cvrtila, V. Stilinović|2021|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|77|211|doi:10.1107/S205252062100027

CCDC 1942935: Experimental Crystal Structure Determination

Related Article: Yafei Guo, Syuzanna R. Harutyunyan|2019|CSD Communication|||,Related Article: Yafei Guo, Syuzanna R. Harutyunyan|2019|Angew.Chem.,Int.Ed.|58|12950|doi:10.1002/anie.201906237

CCDC 2005494: Experimental Crystal Structure Determination

Related Article: I. Cvrtila, V. Stilinović|2021|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|77|211|doi:10.1107/S205252062100027

Accompanying dataset for: Predicting Species Emergence in Simulated Complex Pre-Biotic Networks

This is the accompanying data and code for the publication [Markovitch & Krasnogor: Predicting Species Emergence in Simulated Complex Pre-Biotic Networks] containing the full set of 10,000 lognormal networks studied, their network communities and the compotype species observed during simulations with the GARD model. Details are given in the aforementioned paper. Please see also: http://ico2s.org/ This work was funded by the UK's Engineering and Physical Sciences Research Council (EPSRC) under projects (EP/J004111/2) "Towards a Universal Biological-Cell Operating System (AUdACiOuS)" and (EP/N031962/1) "Synthetic Portabolomics: Leading the way at the crossroads of the Digital and the Bio Economies

CCDC 1942936: Experimental Crystal Structure Determination

Related Article: Yafei Guo|2019|CSD Communication|||,Related Article: Yafei Guo, Syuzanna R. Harutyunyan|2019|Angew.Chem.,Int.Ed.|58|12950|doi:10.1002/anie.201906237

Dataset for: Chemical Heredity as Group Selection at the Molecular Level

Many examples of cooperation exist in biology. In chemical systems however, which can sometimes be quite complex, we do not appear to observe intricate cooperative interactions. A key question for the origin of life, is then how can molecular cooperation first arise in an abiotic system prior to the emergence of biological replication. We postulate that selection at the molecular level is a driving force behind the complexification of chemical systems, particularly during the origins of life. In the theory of multilevel selection the two selective forces are: within-group and between-group, where the former tends to favor "selfish" replication of individuals and the latter favor cooperation between individuals enhancing the replication of the group as a whole. These forces can be quantified using the Price equation, which is a standard tool used in evolutionary biology to quantify evolutionary change. Our central claim is that replication and heredity in chemical systems are subject to selection, and quantifiable using the multilevel Price equation. We demonstrate this using the Graded Autocatalysis Replication Domain computer model, describing simple protocell composed out of molecules and its replication, which respectively analogue to the group and the individuals. In contrast to previous treatments of this model, we treat the lipid molecules themselves as replicating individuals and the protocells they form as groups of individuals. Our goal is to demonstrate how evolutionary biology tools and concepts can be applied in chemistry and we suggest that molecular cooperation may arise as a result of group selection. Further, the biological relation of parent-progeny is proposed to be analogue to the reactant-product relation in chemistry, thus allowing for tools from evolutionary biology to be applied to chemistry and would deepen the connection between chemistry and biology

CCDC 2193600: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 2194349: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 2194350: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 2150559: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures