From owner-chemistry@ccl.net Sun Jun  1 16:48:01 2008
From: "Alex Naden anaden:fsmail.net" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Morphy98
Message-Id: <-37066-080601145350-5609-srxlf36j4ks5FWNxgT1EGA,server.ccl.net>
X-Original-From: "Alex  Naden" <anaden---fsmail.net>
Date: Sun, 1 Jun 2008 14:53:47 -0400


Sent to CCL by: "Alex  Naden" [anaden#,#fsmail.net]
Hi,

I am currently trying to make Morphy98 to read the .wfn file generated by Gamess UK with 'aimpac' option.  On comparisson, the format of the obtained .wfn file corresponds to the Morphy98 .wfn test files with which there is no problem. However, when I try to use Gamess obtained .wfn files they seemed to be ignored by the programm. Does anyone know where I can be going wrong?

Thank you,

Alex


From owner-chemistry@ccl.net Sun Jun  1 17:42:01 2008
From: "R D rafi4dd:gmail.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: IC50 deltaG
Message-Id: <-37067-080601173734-8262-BD4hHRCAZ8uGtGeniPptCA..server.ccl.net>
X-Original-From: "R  D" <rafi4dd]![gmail.com>
Date: Sun, 1 Jun 2008 17:37:30 -0400


Sent to CCL by: "R  D" [rafi4dd+/-gmail.com]
Hello,

I need a clarification on fundamentals. I want to compare experimental IC50 values to calculated binding free energy values. 

Can I assume IC50 is approx = Kd and use DeltaG = RTlnIC50.

for example if I want to convert an IC50 value of 1microM it will be equivalent to delta G of -8.2Kcal/mol. Am I right?

Are we using DeltaG = RTlnIC50 (instead of -RTlnIC50) because we are focused on dissociation of receptor-ligand complex rather than association of receptor ligand complex. 

I apologise if the question is silly, but any reply will be greatly helpful.

Thank you.