Re: freeEnergy of conformational change of a test molecule

From: Chris Chipot (
Date: Thu Nov 17 2005 - 03:44:55 CST

Are you talking about identical but shifted free energy profiles, or
really different curves?

Chris Chipot

Uma Mahankali wrote:

>Dear all,
>I just a ran a free energy of conformational change for ethane with
>the dihedral angle as the reaction coordinate and plotted the free
>energy change as a function of the angle.
>The forward and backward curves are separated by 3 kcal/ mol. Is it
>due to hysteresis similar to FEP calculations? Also, is 3 units of
>shift ok?

Chris Chipot, Ph.D.
Equipe de dynamique des assemblages membranaires
Unité mixte de recherche CNRS/UHP No 7565
Université Henri Poincaré - Nancy 1 Phone: (33) 3-83-68-40-97
B.P. 239 Fax: (33) 3-83-68-43-87
54506 Vandœuvre-lès-Nancy Cedex


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