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´ó¼Ò¶¼ÖªµÀZINCÊý¾Ý¿âÔÚÒ©ÎïÉè¼ÆÖеÄÖØÒªµØ룬¶øUSCF DOCK(http://dock.compbio.ucsf.edu/)ÊÇÕë¶ÔZINCÊý¾Ý¿âÉè¼ÆµÄ£¬ËüÓкܶàÓŵã

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1. First, while n-1 spheres can be constructed at each surface point, the sphere of smallest radius are only considered.
2. Second, for each smallest sphere, we calculate the angle formed by the 2 surface points, i and j ,and the sphere center. The angles less than 90 is retained
3. Third, Receptor spheres are accepted only if point i and j belong to atoms in amino acid residues that are more than 4 apart in sequence.
4. Last, the radii greater than 5 A; is eliminated. And the radius must control at the 1.4~4.0 A;

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1. ZincSplit: http://muchong.com/bbs/viewthread.php?tid=1589423
2. openbabel
3. openeye
4. MGLTOOLS
5. UCSF splitmol
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[ Last edited by lei0736 on 2009-12-21 at 19:01 ]
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30Â¥: Originally posted by javacfish at 2011-07-24 12:43:38
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