When AlphaFold was originally published by Google/Deepmind it was a step change in predicting protein 3D structures and it sparked an upsurge in activity around
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
rdEditor is a simple RDKit molecule editor GUI using PySide2. Code is on GitHub https://github.com/EBjerrum/rdeditor?tab=readme-ov-file The paper is on chemrxiv https://chemrxiv.org/engage/chemrxiv/article-details/65e6dcfa9138d23161b2979c
This looks very useful for anyone having to process multiple molecules, I particularly like the error processing! The open-source package scikit-learn provides various machine learning
Interesting paper on Biorxiv https://www.biorxiv.org/content/10.1101/2023.09.27.559736v1.full.pdf We propose a method dedicated to finding antibodies in cryo-EM densities : CrAI. This machine learning method leverages the conserved structure
(1) Added TeraChem support last week, meaning you can now run GPU-accelerated DFT calculations. (Read more about TeraChem + Rowan here.) (2) Rowan now has tautomer + conformer
An excellent brief introduction to PyMOL 3.0.
This is a feature update (v10.0) to the ChemDoodle Web Components library. Additions
The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more
A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that
I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.