How to measure the volume of a PDB molecule?

Michel PETITJEAN ptitjean at ccr.jussieu.fr
Fri Jun 7 03:19:09 EST 1996


References: <4p6p8k$9kh at cri.ens-lyon.fr>

Gilbert Deleage (deleage at ibcp.fr) wrote:
> Hi bionet developers,
> Is anybody knowing a program which is able to measure the volume of a
> protein knowing its coordinates?
> TKS to all

If you need a small precision (i.e. 1% or 0.1%), the simplest method is
the Monte-Carlo method, as described in J.Comput.Chem.,1994,15[5],507-523.
If you need a high precision, an analytic method is described in the same paper.
Both methods require atomic radii.

Michel Petitjean,                     Email: petitjean at itodys.jussieu.fr
ITODYS (CNRS, URA34)                         ptitjean at ccr.jussieu.fr




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