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!
regards,
Anna
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Anna Reymer, PhD student
Physical Chemistry,
Department of Chemical and Biological Engineering
Chalmers University of Technology
Kemivägen 10
SE-412 96 Gothenburg
Sweden
Phone: +46-(0)31-7722815
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Received on Mon Jun 14 2010 - 03:00:06 PDT
