Calculation of Stokes radius from molecular structure
boyd_steere at my-deja.com
Fri Aug 11 16:13:32 EST 2000
I have 3D molecular structures for a large set of molecules in the
molecular weight range of 30-600 Da and I would like to estimate their
Stokes radii. This estimate would not take a hydration layer or
flexibility into account and would rely entirely upon the geometry of
the atoms in the molecules. I know that I could simply use a transform
of molecular volume if I treated the molecules as spheres, but I would
very much prefer to take their rough shapes into account, at least to
the detail of ellipsoids. Any suggestions regarding an algorithm to do
this out there? Thanks!
Simulations Plus, Inc.
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