ADL: Ice Structure
forli at scripps.edu
Wed Nov 30 11:30:06 PST 2011
by simply googling for it, I've found some potentially interesting links having PDB
coordinates of ice:
You probably want to make an array of one these structures to create a surface big enough
for your ligand (by the way, I'm curious: which kind of ligand is binding on ice?)
However, to my knowledge there isn't much about docking on ice, and energy estimations are
assuming room temperature (298.15 K) environment.
Also, the ice surface is rather uniform with no special features, i.e. a repetition of
Hb-acceptor/Hb-donor patterns in every direction.
That said, you want to be careful about the meaning of the results...
Happy (cold) docking,
On 11/29/2011 07:49 PM, Nancy wrote:
> Hi All,
> I would like to perform molecular docking to an ice crystal surface;
> does anyone know if such a structure file can be obtained online?
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Stefano Forli, PhD
Olson Molecular Graphics Laboratory
Dept. Molecular Biology, MB-112
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: (858) 784-2055
fax: (858) 784-2860
email: forli at scripps.edu
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