Calculation of Stokes radius from molecular structure

Boyd Steere boyd_steere at my-deja.com
Fri Aug 11 16:13:32 EST 2000


Hi, all:

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!



--
Boyd Steere
Life Sciences
Simulations Plus, Inc.


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