Hi all,
Just out of curiosity, I feel like most people are doing MD simulations with
proteins and materials, while relatively few are doing protein-ligand
complex. I wonder if this is because ligands (small organic molecules) are
generally difficult to parameterize, even with GAFF?
Or is this because not too much information about the binding can be
obtained from a MD simulation that is usually in the timescale from dozens
to hundreds of nanoseconds?
Thanks,
Yun
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Received on Wed Oct 05 2011 - 13:00:02 PDT
