*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
Hi In my days as a small-molecule crystallographer we counted the non-hydrogen atoms and multiplied by 18 for organic molecules. This has the advantage over Eleanor's method in that you don't have to count the hydrogens (which can be a real bore...). > I was told many years ago a rough rule of thumb is - count the number of > atoms, including hydrogens and multiply that by 10 - average atomic > volume in a molecule.. > > Eleanor > > Brad Bennett wrote: > > > Hi all: > > Is there an online tool or Windows downloadable software program that > > will allow me to calculate the volume of bound ligands directly from a > > PDB file? I really just need the angstroms^3 values and that's it > > (I've got this from VOIDOO before but am having problems with this > > program at present). I have to do this for several ligands bound to > > several different proteins whose structures have been solved, thus, I > > need more of a quick-n-dirty, straightforward program if possible. > > > > Thanks! > > Brad > > -- > > Brad C Bennett > > Postdoctoral Research Assistant > > Department of Biochemistry, > > Cellular and Molecular Biology > > (BCMB) > > University of Tennessee-Knoxville > > 865-974-3045 > > [EMAIL PROTECTED] > > > > Harry -- Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills Road, Cambridge, CB2 2QH
