EllisCrawford

@EllisCrawford@fediscience.org

Editor at Chemical Science, a Royal Society of Chemistry journal. Chemical Science is Diamond Open Access - free to publish in and free to read.

Frequent posting of updates relevant to Chemical Science and other posts regarding chemistry, physics and biology.

Science-only account of https://mastodon.scot/@EllisCrawford. Follows are welcome on both.

About me:
https://www.rsc.org/journals-books-databases/about-journals/chemical-science/staff-profiles-cs/#sc_ellis

https://orcid.org/0000-0001-5511-8370

This profile is from a federated server and may be incomplete. Browse more on the original instance.

EllisCrawford, to chemistry

Help the editors choose the readers' favourite cover(s) from 2023: https://www.smartsurvey.co.uk/s/ChemSciOFC23/

The top covers will be featured in our newsletter and the readers' favourite will win a prize!

Choose your favourite outside front cover this month and stay tuned for more covers next month!

EllisCrawford,

Some of my personal favourites from this year in the current batch for voting on:

https://pubs.rsc.org/en/content/articlepdf/2023/sc/d2sc05678j
So happy on the slide!

https://pubs.rsc.org/en/content/articlepdf/2023/sc/D3SC00154G
Makes me think of a China Mieville novel - I miss Bas-Lag...

https://pubs.rsc.org/en/content/articlepdf/2023/sc/D3SC02709K
2001 homage!

You can vote on your favourite Chemical Science cover here:

https://www.smartsurvey.co.uk/s/ChemSciOFC23/

There will be more to vote on in the future!

A stylised Chemical Science cover showing an elaborate machine containing a small forest in a sphere. The painting also includes what looks like a large building carved from the earth.
A sci-fi styled cover of Chemical Science showing astronauts, with a range of group 14 element symbols with a lone pair on their backpacks starting at a large monolith in front of a colourful nebula

EllisCrawford, to chemistry

This weeks is a fantastic Edge article from Charlotte Deane et al., (University of Oxford).

This Edge article reports PoseBusters, a Python package that performs a series of standard quality checks using the well-established cheminformatics toolkit RDKit.

You can read the work for free here:

https://doi.org/10.1039/D3SC04185A

(This was the paper that I was excited to share and I am so glad that the rest of the Chemical Science editorial team agreed with me!)

EllisCrawford,

The PoseBusters test suite validates chemical and geometric consistency of a ligand including its stereochemistry, and the physical plausibility of intra- and intermolecular measurements such as the planarity of aromatic rings, standard bond lengths, and protein-ligand clashes.

EllisCrawford,

PoseBusters was then used in this study to compare five deep learning-based docking methods and two well-established standard docking methods with and without an additional post-prediction energy minimisation step using a molecular mechanics force field. In terms of physical plausibility and the ability to generalise to examples that are distinct from the training data, no deep learning-based method yet outperforms classical docking tools.

EllisCrawford,

Okay! So some personal thoughts!

My background is in computational chemistry, primarily being applied to catalysis. I worked mainly with DFT, but also some QM/MM methods.

As much as I think AI is exciting, it often feels like you are getting to the answer without understanding, or doing, the working.

And it is in the working where there are interesting observations to be uncovered, new mechanisms to be found and potentially some really crucial insight.

EllisCrawford,

Charlotte Deane is a Professor of Structural Bioinformatics at the University of Oxford, where she leads the Oxford Protein Informatics Group (OPIG), a research group of over 20 people working on diverse problems across immunoinformatics, protein structure and small molecule drug delivery, using statistics, AI and computation to generate biological and medical insight.

EllisCrawford, to chemistry

This week's Chemical Science Pick of the Week is "Small Molecular Adjuvant Repurposes Antibiotics towards Gram-negative Bacterial Infections and Multispecies Bacterial Biofilm", by Rajib Dey, Sudip Mukherjee, Riya Mukherjee and Jayanta Haldar from the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bangalore, India.

Read it for free with : https://doi.org/10.1039/D3SC05124B

EllisCrawford,

This work was also just highlighted in Chemistry World here: https://www.chemistryworld.com/news/antibiotic-adjuvant-designed-to-subvert-bacterial-defence-mechanisms/4018589.article

The authors design a small molecule adjuvant that can be combined with obsolete antibiotics to target bacterial membranes and counteract antibiotic resistance. The adjuvant achieves moderate membrane perturbation that not only enhances the internalization of the antibiotics, but also increases the intracellular concentration of the drugs by hampering the efflux machinery.

EllisCrawford, to chemistry

Absolutely loving the latest front cover for Chemical Science Journal!

Congratulations to Felipe Garcia, Pablo García Álvarez, Javier F. Reynes, Javier A. Cabeza and Rubén García Soriano for the brilliant paper too!

https://pubs.rsc.org/en/Content/ArticleLanding/2023/SC/D3SC02709K

EllisCrawford, to chemistry

In our of the Week, Ivan Aprahamian, Grace G. D. Han and colleagues report the design principle of Azo-BF2 derivatives that enables reversible photoswitching in the solid state, exclusively triggered by visible light.

You can read it here, for free: https://doi.org/10.1039/D3SC03465H

@chemistry

EllisCrawford,

@chemistry

The authors present the first demonstration of molecular solar thermal (MOST) energy storage in Azo-BF2 compounds, facilitated by the introduction of aliphatic substituents that display out-of-plane distortion and reduce π interactions among the Azo-BF2 cores. The findings in this paper open up new possibilities for exploring various photoswitch candidates for molecular solar thermal energy storage applications.

EllisCrawford, to random

If, like myself, you were appalled and saddened by the comments given by the Secretary of State for Science, Innovation and Technology at the Conservative party conference where claims were made to "[kick] woke ideology out of science" and that the Conservatives are "safeguarding scientific research from the denial of biology" then I urge you to consider signing the open letter here:

https://hull.onlinesurveys.ac.uk/edi_in_science

The views of the Conservative party are not those of science.

EllisCrawford, to chemistry

In our ChemSci Pick of the Week, Shinichi Komaba et al. (Tokyo University of Science, Japan), report the electrochemical intercalation of rubidium into graphite with a high reversible capacity that approaches the theoretical capacity of 279 mAh g‐1, assuming the chemical composition of RbC8, based on comparative electrochemical and structural analysis of K‐GICs.

You can read the work here, for free: https://pubs.rsc.org/doi/D3SC03281G

EllisCrawford, to random

Don't go and see The Creator. It is a waste of a setting and a waste of budget, acting, special effects and I want say a waste of writing and direction but no one seemed to be bothered too much with either of those.

I really wanted to like this film. Some excellent possible messages related to the alt history, trauma of nuclear war, who we define to be people, technological developments, AI never leading to anything beyond a capitalist society and it was horribly squandered.

EllisCrawford,

@ianRobinson right?! I am annoyed mainly because of how let down I feel. That last act in particular was just wild in all the wrong ways.

EllisCrawford, to chemistry

Check out this new Editor's Choice themed collection from Chemical Science Associate Editor Vincent Artero!

The collection is free to read, as with all work published in Chemical Science due to Diamond Open Access, and covers artificial photosynthesis, small molecules activation, bioinorganic chemistry and catalysis for energy generation and storage.

https://pubs.rsc.org/km/journals/articlecollectionlanding?sercode=sc&themeid=f9164cc7-e91f-4477-a785-2b1ae7a7b72b

EllisCrawford, to random

This week's Chemical Science Pick of the Week is "Ortho-Selective amination of arene carboxylic acids via rearrangement of acyl O-hydroxylamines", by James Gillespie, Nelson Lam, and Robert Phipps from the University of Cambridge.

Read it for free with

https://doi.org/10.1039/D3SC03293K

EllisCrawford, to chemistry

There is an excellent new themed collection in Chemical Science on "Emerging Frontiers in Aromaticity", guest edited by Miquel Solà, Israel Fernández and Gabriel Merino.

Check out the full themed collection, which is free to read, here:

https://rsc.li/sc-aromaticity

EllisCrawford, to chemistry

In this David Schultz et al. present the photoinduced electron spin polarisation (ESP) of a spin- ½ organic radical (nitronyl nitroxide), in a series of Pt(II) complexes comprised of 4,4’-di-tert-butyl-2,2’-bipyridine and 3-tert-butylcatecholate (CAT) ligands, where the CAT ligand is substituted with (CH3)n-meta-phenyl-NN groups.

You can read the work here, for free: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc03049k

@chemistry

EllisCrawford, to science

This week's Chemical Science Pick of the Week is a Review on transition-metal (oxy)nitride photocatalysts for water splitting by Kazunari Domen and colleagues.

Read it for free with 👉
https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc03198e

@chemistry

EllisCrawford, to science

The closing date for the submission of poster abstracts for is rapidly approaching!

You have until the 17th of August to put forward details of any poster you'd like to present on the chemistry of polymers. Looking forward to seeing your research!

Learn more about this meeting, which is being held in London, UK and online here:

http://rsc.li/ChemSci23-sm

@chemistry

EllisCrawford, to science

The features a protocol for borole synthesis via aluminum–boron exchange by Dr Holger Braunschweig et al. from Institute for Sustainable Chemistry & Catalysis with Boron at the University of Würzburg.

Read the manuscript for free here:
https://pubs.rsc.org/en/content/articlelanding/2023/SC/D3SC02668J

@chemistry

Private
EllisCrawford,

@tschfflr @linguistics 🙃 or 😶 ?

EllisCrawford,

@tschfflr @linguistics

Looking forward to finding out!

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