5 ms·
Nope. Don't dare ask how they treated water/solvation. Lolz. Now, the question is, does it matter? When do you EVER need to know the exact atomistic, yet alone
by chermi 5y ago
Nope. Don't dare ask how they treated water/solvation. Lolz.
Now, the question is, does it matter? When do you EVER need to know the exact atomistic, yet alone electronic, trajectory of a single protein starting from a given position within a cell surrounded by waters in a given configuration?
It doesn't really matter.
This is the beauty of noise and averages and -- dear to me-- statistical mechanics. At finite temperatures, AKA most everything we experience as living things, quantum details (or precise classical trajectories for that matter) aren't that important for the vast majority of questions we tend to have about a system.
- vasili111 5y agoI think it will be extremely useful to be able to simulate cell at real atomic level with all physics involved. That means that you can introduce changes at atomic level in DNA and see its effects. Introduce experimental medications in cell and see its effects. You can actually study cell processes (many of which are not known yet) in simulation. And many, many more. It will be revolution in medicine and in biology in general!
- dekhn 5y agoAny atomic level change in DNA is going to have maybe a 1-2 kcal energy difference. To properly calculate that (by running simulations) would require an economically impractical amount of computer time, and doesn't actually really change any of the hard problems in medicine. Why am I saying this? Because I thought the same as you and it took me 20+ years to realize MD doesn't affect medicine at all.