[gmx-users] Limitations of simulations?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jul 24 12:44:47 CEST 2013
On 2013-07-24 01:57, Jonathan Saboury wrote:
> I just finished this tutorial and found it very informative:
> However, This was based on a complex from a pdb.
> I was wondering if it was possible to just simulate the protein without
> complex and put the ligand as a solute and actually have it complex with
> the protein. Obviously, if it could do this it would take a much longer
> time than just simulating a complex, but if given enough time, could it
Yes, there are some examples. A paper was published by Shaw and
co-worker in J. Amer. Chem. Soc. a year or two ago.
> I have no formal experience with simulations and currently have no one
> around me with enough knowledge on these topic to mentor me, so any help is
> very much appreciated!
> Thank you! :)
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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