To clarify, the simulations would be money-intensive. The interpretation would (at first!) be people-intensive.
-----Original Message-----
From: CCP4 bulletin board <[log in to unmask]> On Behalf Of Hekstra, Doeke Romke
Sent: Tuesday, April 2, 2024 9:00 AM
To: [log in to unmask]
Subject: Re: [ccp4bb] request for applications
Hi James,
With a budget of $1e12, I would like to ask for a database of fully ab initio QM simulations of proteins and systems of interest. I'd love to see equilibrium and non-equilibrium simulation, e.g. for photosystems I/II actually absorbing photons and responding thereto. I'd like to see actual enzyme catalysis happen. And understand when and where aromatic residues really shuffle around electrons. How much we have missed by pretending that quantum phenomena are unimportant? We would also have some training data for accurate neural forcefields, instead of replicating the biases of existing forcefields. Would a trillion dollars do, including covering the renewable energy to offset the computing carbon footprint?
For only $5e8, recrystallizing the entire PDB is just a rounding error on the budget and obviously worth doing. I'd like to think that X-ray crystallography is a powerful technique. It's rather depressing to think that crystallization itself, rather than the phase problem or X-ray sources, is the biggest practical bottleneck to its use.
My two cents,
Doeke
-----Original Message-----
From: CCP4 bulletin board <[log in to unmask]> On Behalf Of Pete Dunten
Sent: Tuesday, April 2, 2024 3:49 AM
To: [log in to unmask]
Subject: Re: [ccp4bb] request for applications
The obvious project worthy of such funding is crystallization in ultra low gravity. Perfectly formed crystals are priceless and the basis for advances in structural biology. Crystal growth on the ISS, in orbit 254 miles above the Earth, is considered growth in microgravity. Now consider the Moon, at 238,855 miles from Earth, where Earth's gravity, obeying the inverse square law, is much weaker. Moving facilities from one massive body (the Earth) to another with its own gravity (the Moon), at great expense, may not seem a good idea at first blush. Now consider tunneling to the center of the Moon, whose core is solid, and excavating a hollow, spherical cavity to house the crystallization lab. One elegantly escapes the influence of lunar gravity.
Space X and the Boring Company are one step ahead of us, of course, and have already begun this 'PicoGrav' program on the dark side of the moon. This note is meant to save everyone the trouble of putting together an application. History has shown that competing against industry is a losing strategy - the Human Genome Project being a fine example. Stay tuned for updates from the astro-engineer on the Moon in charge of the project, Major Tom. If you're lucky, you can enjoy a Space X resupply mission flyby of the ISS on its way to the Moon on one of the ISS webcams at -https://www.webcamtaxi.com/en/space/earth-live-cam1.html
Just the messanger, Pete
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