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Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

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Quantitative definition of chemical synthetic pathway complexity of organic compounds

Baranwal et al. | Jun 19, 2023

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

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The effects of stress on the bacterial community associated with the sea anemone Diadumene lineata

Cahill et al. | Feb 15, 2021

The effects of stress on the bacterial community associated with the sea anemone Diadumene lineata

In healthy ecosystems, organisms interact in a relationship that helps maintain one another's existence. Stress can disrupt this interaction, compromising the survival of some of the members of such relationships. Here, the authors investigate the effect of stress on the interaction between anemones and their microbiome. Their study suggests that stress changes the composition of the surface microbiome of the anemone D. lineata, which is accompanied by an increase in mucus secretion. Future research into the composition of this stress-induced mucus might reveal useful antimicrobial properties.

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