CCL: small molecule volume calculation
- From: "Veronica Tello" <vtellof---gmail.com>
- Subject: CCL: small molecule volume calculation
- Date: Tue, 27 Feb 2007 20:11:46 -0500
Sent to CCL by: "Veronica Tello" [vtellof:_:gmail.com]
I have calculated the volume of some cavities on a protein using the on-line
program CASTp (keeping the 1.4 probe radius). I wish to calculate the volume of
some possible ligands and compare results.
I have access to HyperChem7. Using it, I get very different volume values when
choosing either Van der Waals surface or Sovent-Accesible Surface.
Which option is better suited in this case? Can someone recomend a different
program (preferably open-access)?
Thank you very much.
Veronica Tello F
Instituto de Quimica, UNAM