We are submitting a new batch of WUs (~1000) of our beloved trypsin and benzamidine system for a beautiful experiment in collaboration with a crystallographer.

It seems that these crystallographers and us may have got to similar conclusions on how trypsin and benzamidine like to interact. The nice thing is that we'd have got to the conclusions from VERY different approaches. They make crystals of trypsin/benzamidine and take pictures of their structures using a synchrotron and we make MD simulations of already solved structures and take many snapshots of what happened. And then we compare them.

If experimentalists (protein crystallographers in this case) are able to reproduce what we obtained from computer simulations or viceversa, it would be a beautiful (and necessary) validation of our methods.

Let's hope that all goes well.

Cheers!

They are standard or long WU ?

That is wonderful preliminary news! I'm sure we all hope it develops into the validation you seek.