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Servers for ligand topologies/parameters: Difference between revisions
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(New page: == How to generate topology/parameter files for unknown ligand == What is meant here by unknown ligand is that it is not found in the standard monomer library in CCP4 or on the [http://x...) |
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== How to generate topology/parameter files for unknown ligand == | == How to generate topology/parameter files for unknown ligand == | ||
What is meant here by unknown ligand is that it is not found in the standard monomer library in CCP4 or on the [http://xray.bmc.uu.se/hicup/ HIC-Up] website. | What is meant here by unknown ligand is that it is not found in the standard monomer library in CCP4 or on the [http://xray.bmc.uu.se/hicup/ HIC-Up] website. | ||
You also might want to check the NCBI Pubchem database at http://pubchem.ncbi.nlm.nih.gov/ | |||
There is excellent solution to this problem, and it is found on [http://davapc1.bioch.dundee.ac.uk/programs/prodrg/ Dundee PRODRG server]. It is quite self-explanatory (you define the ligand structure by providing coordinates in PDB format, drawing molecule using [http://www.molinspiration.com/jme/ JME editor], etc.) and produces coordinates and topology/parameter descriptions in the following formats: | There is excellent solution to this problem, and it is found on [http://davapc1.bioch.dundee.ac.uk/programs/prodrg/ Dundee PRODRG server]. It is quite self-explanatory (you define the ligand structure by providing coordinates in PDB format, drawing molecule using [http://www.molinspiration.com/jme/ JME editor], etc.) and produces coordinates and topology/parameter descriptions in the following formats: | ||