FAHcon 2012: Prof. Dr. Michael Shirts

Here's a guest post from Prof. Dr. Michael Shirts (University of Virginia).

The open source Gromacs molecular simulation engine has been one of the main simulation tools in Folding@Home for almost a decade.  I discussed new tools being introduced in Gromacs 4.6 that will be very useful for biomolecular studies run on Folding@Home.  In particular, these new tools will make it much easier to quantitatively estimate the interaction strength of small molecules with proteins.  Knowing the strength of these interactions makes it possible to predict how effective proposed new drugs will be.