Nobel Prize in Chemistry 2024 to Protein Folding by AI

The Nobel Prize in Chemistry 2024 was awarded for 

• Computational Protein Design by AI: AlphaFold2 

with the following scientific background:

• Computational Protein Design and Protein Structure Prediction 

AlphaFold2 approaches this task using deep learning technology trained on a large experimental data bank.

Previous attempts by "brute force" Molecular Dynamics MD modeling starting from an arbitrary unfolded state were not successful because the underlying standard quantum mechanical model StdQM is not computable for molecules with many electrons, certainly not for proteins, because the spatial dimension scales with the number of electrons. The background document states: It is clear that plain MD simulation would not be scalable to proteins of larger size in the foreseeable future.

But there is a new quantum mechanical model in the form of Real Quantum Mechanics RealQM as a 3d model which is computable for many electrons. Application of RealQM to protein folding is on the way, and if successful may be produce data for AlphaFold2 to learn even better than from experiment alone.

Who will make the first full protein folding simulation with RealQM? Here is a prototype simulation of H2O as first principles 3d RealQM Schrödinger equation captured in essentially 3 lines of code! Computational work scales linearly with number of electrons/atoms, while standard molecular dynamics scales exponentially.   

PS This is the second Nobel Prize this year to AI/Google. It remains to see if the Prize in Literature tomorrow will go to texts by ChatGPT. 

See also Fiat Lux by John Plaice: Thoughts about the history of science with posts connecting to this blog.