Dear Rajan,
In addition to the estimates already mentioned, if you have access to Chem3D (Cambridgesoft), you can calculate the Connolly volume (excluding solvent) for any (preferably small) molecule, either drawn by hand or by input from its coordinates. In ChemBio3D ultra, this is found in calculations > computer properties > ChemPropStd. Another guestimate method is to determine the distances between various pairs of atoms in, e.g. Coot, and to do a back-of-an-envelope calculation for the volume based on those, but that's probably less accurate than the estimate methods already mentioned! Isaac ---------- Dr Isaac Westwood Department of Pharmacology University of Oxford Mansfield Road Oxford OX1 3QT tel: 01865 271595 email: [EMAIL PROTECTED] _____ From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Rajan Pillai Sent: 15 January 2008 21:40 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Calculating volume of Ligands Hi All, Can anyone tell me any program that calculates voume of a ligand? Moreover, is there also any program that can calculate the volume of a ligand from its coordinates? Thanks, Rajan.
