Macs in Chemistry

Insanely Great Science

Protein folding

Installing Alphafold2 on Apple Silicon


AlphaFold2 is an artificial intelligence (AI) program developed by Alphabets's/Google's DeepMind which performs predictions of protein structure. Despite the name AlphaFold2 does not actually predict the folding mechanism instead it predicts the final 3D structure of a protein from the protein sequence DOI.

Source code for the AlphaFold model, trained weights and inference script are available under an open-source license at

I've compiled step by step instructions for installing Alphafold2 on a MacBook Pro M1 max here

Many thanks to Yoshitaka Moriwaki for help.


AI3SD & RSC-CICAG Protein Structure Prediction Conference


Registration is now open for the AI3SD & RSC-CICAG Protein Structure Prediction Conference. This online event looks like it will a brilliant meeting with a fantastic lineup of speakers. June 16 @ 9:45 am - June 17 @ 5:00 pm Free

Registration here Eventbrite Link:

The challenge of protein structure prediction has advanced significantly in recent years, yet translation into impact, particularly in drug discovery, remains open. Furthermore, while we as a community have advanced in predicting protein structures, they offer only static snapshots, and do not yet consider effectively the protein dynamics and conformational change. Bringing together scientists working in this area, and those who work with the resulting data, this conference is intended as a pulse check on the status of the field and where we will start seeing impact and improvements for human benefit. The two days will contain a number of talks from speakers who are key opinion leaders in the field, together with an opportunity to present short talks and posters to a wider audience. Day 1 will finish with an online social event (separate links will be sent out to register for this closer to the time) and Day 2 and will close with a panel discussion by the speakers, which is intended to be provocative.

Current invited speakers include: Professor John Moult (University of Maryland), Dr Chris De Graaf (Sosei Heptares), Professor Debora Marks (Harvard University), Professor Cecilia Clementi (Freie Universität Berlin), Professor Aleksej Zelezniak (Chalmers University of Technology), Dr Oscar Méndez-Lucio (Janssen Pharmaceuticals), Professor Charlotte Deane (University of Oxford), Professor Tudor Oprea (University of New Mexico), Dr Derek Lowe (Novartis), Professor Stephen Burley (RCSB PDB, Rutgers University, USCD).

Conference web page is here.


AI4Proteins webinar series


Save the dates!!

AI3SD are collaborating with RSC-CICAG (The Royal Society of Chemistry – Chemical Information and Computer Applications Group) and have teamed up to run an #AI4Proteins Seminar Series in 2021. This series starts on Wednesday 14th April 2021, and is made up of a set of sessions of 1-2 talks, ending with an all day virtual conference on Thursday 17th June 2021.

Full details are on the website here.





Foldit is a game in which players attempt to fold a protein sequence. Foldit players have a number of tools that allow them to change both the fold and the sequence of a virtual protein. The player's score is calculated from the energy of the virtual protein.

This work has now been published "De novo protein design by citizen scientists" DOI in Nature.

One hundred forty-six Foldit player designs with sequences unrelated to naturally occurring proteins were encoded in synthetic genes; 56 were found to be expressed and soluble in Escherichia coli, and to adopt stable monomeric folded structures in solution. The diversity of these structures is unprecedented in de novo protein design, representing 20 different folds—including a new fold not observed in natural proteins.

Download and instructions are here