Hi Andrew,
> PS the parametrization of Zn bound to amino acids is an interesting
> task, probably I ll try to do it in future, but it requires pretty much
> time, and what I need to do now is just check the probability of ligand
> to bind the binding site by MD\MM-PBSA.
You should probably take a look at this post where I provided some
references for zinc parameterization:
http://archive.ambermd.org/201001/0086.html
All the best
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
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Received on Thu Jan 14 2010 - 12:00:03 PST
