From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jul 07 2011 - 04:52:38 CDT
How could free energy of binding of a small-molecule ligand to a
protein receptor be calculated from namd md trajectories?
Is there a validated specific procedure for namd, or should a
literature method be imitated? For example Åqvist's method:
Åqvist, J., Medina, C., and Samuelsson, J. E. (1994) A new
method for predicting binding aﬃnity in computer-aided drug design.
Protein Eng. 7, 385–391.
thanks for sharing experience on this hot topic
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