[AMBER] Free Energy profile

From: Anna Reymer <reymer.chalmers.se>
Date: Mon, 14 Jun 2010 11:47:57 +0200

Dear All,
Given a long MD simulation (isotermic-isobaric ensemble) of a drug intercalation into a dsDNA molecule, where DNA undergoes sufficient conformation transitions and the drug changes its location from "outside" to "intercalated". Is it possible to calculate a free energy profile that will be related to the trajectory and describe the process?

Any advices are greatly appreciated!


Anna Reymer, PhD student
Physical Chemistry,
Department of Chemical and Biological Engineering
Chalmers University of Technology
Kemivägen 10
SE-412 96 Gothenburg

Phone: +46-(0)31-7722815
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Received on Mon Jun 14 2010 - 03:00:06 PDT
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