Chemists tackle the tough challenge of recycling mixed plastics
https://phys.org/news/2023-04-chemists-tackle-tough-recycling-plastics.html

On behalf of the Amber development team, I am pleased to announce the release of AmberTools23. Thanks to all who contributed to this. Details and downloading instructions are here: https://ambermd.org/

This is also a good time to remind people that Amber22 (basically, the pmemd program) is now also free for non-commercial use. We encourage people using older versions of Amber to update: https://ambermd.org/GetAmber.php

Benzene’s forgotten isomer takes centre stage in organic synthesis | Research | Chemistry World
https://www.chemistryworld.com/news/benzenes-forgotten-isomer-takes-centre-stage-in-organic-synthesis/4017364.article

GROMACS tutorials 😊

🔗 https://gromacstutorials.github.io/

Elicit - AI tool to help finding literature for your research

Elicit is a research assistant using language models like GPT-3 to automate parts of researchers’ workflows. Currently, the main workflow in Elicit is Literature Review. If you ask a question, Elicit will show relevant papers and summaries of key information about those papers in an easy-to-use table.

🔗 - https://elicit.org/

A nice cloud storage platform called 'infiniCloud' from Japan is recently released. New user can get 20GB free space. After applying some coupon code and clicking two links, one can get additional 25GB space (in total 45GB=20+5+10+10).

This cloud disk can be accessed on Linux/Windows/MacOS/Android/iOS via WebDav protocol. (check this page for more details https://infini-cloud.net/en/clients.html)

If you are interested, please check https://infini-cloud.net/en/index.html. After registering, you may enter the ref code 4M538 to get the 5GB bonus space.

To get additional 10GBx2, click
https://infini-cloud.net/en/modules/bonus/code=202304_10GB_jp/userid=MYUSERNAME

https://infini-cloud.net/en/modules/bonus/code=202304_10GB_en/userid=MYUSERNAME

[replace MYUSERNAME with your own username]

company info: https://infini-cloud.net/en/about.html
security measure info: https://infini-cloud.net/en/support_service_server.html
maximum speed: 200Mbps per IP address (https://infini-cloud.net/en/support_guide_general_speed.html)
underlying infrastructure: Solaris ZFS storage arrays in a RAIDZ-3 (https://infini-cloud.net/en/support_guide_general_storage.html)
inactive account: account with two-year inactivity will be deleted (https://infini-cloud.net/en/support_account_term.html)
transfer protocol: WebDAV (HTTPS)

Hope it helps! 😊

FreeDTS

FreeDTS is software to perform computational research on biomembranes at messocpic length-scale.

https://github.com/weria-pezeshkian/FreeDTS

Elk version 8.8.26 has just been released
———————————————————-
This version features molecular dynamics using atomic trajectories
determined from the Hellman-Feynman + IBS forces. See the examples in
the elk/examples/molecular-dynamics directory for details. This
technique can also be used as a simple structural prediction method
using simulated annealing. Furthermore, the molecular dynamics forces
can be subsequently used in a TDDFT Ehrenfest calculation, although this
should be considered an experimental feature.

The new version is faster and more stable for most tasks.

Also included are examples of the electron-phonon coupled Bogoliubov
equations as described in Phys. Rev. B 105, 174509 (2022). See the
elk/examples/Bogoliubov directory.

https://sourceforge.net/projects/elk/

Scientists Discover a New Class of “Molecular Motors”
https://scitechdaily.com/scientists-discover-a-new-class-of-molecular-motors/

Theoretical Physicists Discover Why Optical Cavities Slow Down Chemical Reactions
https://scitechdaily.com/theoretical-physicists-discover-why-optical-cavities-slow-down-chemical-reactions/

Beyond the Spectrum: Machine Learning Unlocks Predictive Power in Organic Chemistry Research
https://scitechdaily.com/beyond-the-spectrum-machine-learning-unlocks-predictive-power-in-organic-chemistry-research/

Chemfp 4.1 was released

Chemfp - Fast cheminformatics fingerprint search, anywhere you use Python

📄 Chemfp is an analytics platform for cheminformatics fingerprints. It contains command-line tools and an extensive Python library for fingerprint generation, high-performance similarity search, diversity selection, and exploratory research.

# Why chemfp?
* Do you want single-threaded search of 1M 1024-bit fingerprints in under 10 milliseconds?
* Do you want to make a sparse similarity matrix from 1M 2048-bit fingerprints in less than 30 minutes on a four core machine?
* Do you want to include fingerprint similarity results in your Python web application?
... with fast reload times during development, and without the complexity of using a dedicated search server?
* Do you want fast Butina clustering? Or MaxMin or sphere exclusion diversity selection?
* Do you work with fingerprints from multiple chemistry toolkits, or have custom fingerprint types?
* Do you want command-line tools with sub-second similarity search times?
* Do you program in Python and want to write new fingerprint analysis programs?
* Do you want the option to have the source code with no time-based licensing?

🔗 https://chemfp.com/

The Periodic Table of Orbitals
https://liam-ilan.github.io/electron-orbitals/?cross_1_0_0