visit in Molndal 31st May - 1st June 2005
first day:
- installation and update of scripts and programs
- running minimization
second day:
- docking of ligand of 1ghw into crystal structure
- minimization of docking solutions
Mainly we discussed the problems of minimization. In the input script
for SANDER the dielectric constant was wrong. Minimization with GB may
be useful?
Docking of ligands into the active site without water molecules is
leading to wrong conformations of the ligand.
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update: 05.07.2005