[AMBER] How to calculate entropy lost upon binding?

From: Catein Catherine <askamber23.hotmail.com>
Date: Sat, 26 May 2012 10:16:10 +0800

Dear Experts,
How can we calculate the conformational entropy, vibrational entropy, entropy lost upon binding of a protein to a drug?
Can we calculate all these terms using MM-PBSA? I know there is a entropy terms in MM-PBSA, it is the entropy lost upon binding? If it is correct, how to calculate the conformational entropy and vibrational entropy?
Best regards,
Catherine
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 25 2012 - 19:30:02 PDT
Custom Search