3 ms·
Correct me if I'm wrong, but interaction with graphene sheets might me relatively simple due to a simple structure of those. Once we begin to deal with anythin
by kolinko 11y ago
Correct me if I'm wrong, but interaction with graphene sheets might me relatively simple due to a simple structure of those.
Once we begin to deal with anything more complicated (e.g. two enzymes, protein folding, etc) we very quickly reach a boundary of what traditional computers can do.
- semi-extrinsic 11y agoWell, you have to keep your tounge straight here. We're a very very far way from doing DFT of protein folding, that's correct. But we have little reason to believe that DFT is useful for studying the interactions of macromolecules; these interactions are dominated by typical van der Waals forces, along with repulsion and electrostatics, and this doesn't need a quantum mechanical treatment. Then you're in the world of molecular dynamics etc., where we have no problems simulating two enzymes interacting. See this paper where they did fully atomistic simulations of an entire HIV capsule back in 2013: http://www.nature.com/nature/journal/v497/n7451/full/nature12162.html http://www.nature.com/nature/journal/v497/n7451/full/nature1...