[Folding@home] Force field comparisons

[BOINC_News]

One of the big challenges with simulations of protein dynamics is getting enough data. That’s where Folding@home and all of the compute power that you volunteer to dedicate to running simulations proves invaluable!

Another major factor is the mathematical description of the relevant physics used to run the simulations, called a force field because it defines the forces that every atom in the system exerts on every other atom. No amount of data can make up for having a bad force field. On the flip side, one needs a lot of data to assess if a force field is working well.

One thing we do periodically is run simulations of the same proteins with a variety of force fields to see which give the best all-around performance. In the past, we’ve found that most modern force fields give similar results for nicely folded proteins. However, the field has found that for extremely dynamics proteins, often called intrinsically disordered proteins, many force fields perform quite poorly....


Read more