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Дата изменения: Unknown
Дата индексирования: Sun Feb 3 05:42:48 2013
Кодировка:
wLake program homepage 

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wLake 1.7
wLake is a tool which allows to identify clusters of a structural water molecules in given superimposed 3D structures.

Put your coordinates in PDB format into the text area. Select a distance threshold. Two water molecules from different structures will be concidered as located in the same space point if the distance between centers of oxygen atoms is less than this threshold. Select a minimal cluster size (from 2 to number of superimposed structures) and press Submit button.

For detatils of the algorithm click here. 

 PUT HERE ONE FILE CONTAINING SUPERIMPOSED STRUCTURES IN PDB FORMAT.
 EACH STRUCTURE INCLUDING ITS WATER MOLECULES MUST BE PRESENTED AS SEPARATE MODEL:

	 EXAMPLE.
	 MODEL       1
	 ATOM .....
	 ..........
	 HETATM ...
	 ..........
	 ENDMDL
	 MODEL       2
	 ..........
	 ENDMDL
	 ..........
Submit a file in PDB format
Or use example
Download example

Distance threshold: Minimal cluster size:

 Join overlapped clusters

 Require at least one equal H-bond for the every pair of water molecules to consider them as equivalent

In citing the wLake please refer to Aksianov et al.J. Bioinform. Comput. Biol.2008. 6(4). pp. 775-788.

To contact the author use following e-mail: evaksianov@belozersky.msu.ru

To download an offline version of wLake or wLake source code click here.