3 ms·
I think we largely agree. Any drug target of any real-world interest is going to have local motion (i.e. floppiness that is dependent on circumstance and time)
by timr 5y ago
I think we largely agree.
Any drug target of any real-world interest is going to have local motion (i.e. floppiness that is dependent on circumstance and time) that matters at least as much to the finding of a drug than the fold of the protein itself.
One place I hesitate here is that step 0 to doing that kind of a simulation is having a decent starting structure. So maybe protein folding can help there. But I'm also skeptical, because the quality of the structure matters a great deal to getting a good simulation. A bad/blurry structure is of marginal use.