On Mon, Jun 30, 2014 at 5:13 AM, Guo, Zhuyan <zhuyan.guo.merck.com> wrote:
> Hi,
>
> We are interested in methods in efficient, accurate estimation of relative
> ligand binding free energies that quickly rank/priorities compounds in
> congeneric series such as in a lead optimization paradigm in drug
> discovery. One example of such techniques is the L-dynamics method that can
> evaluate multiple ligands simultaneously from a single MD run. It is
> currently implemented in CHARMM. Here is a reference to most recent work
> from Dr. Brooks' lab at the University of Michigan:
>
> Knight JL, Brooks CL, III. Multisite λ Dynamics for Simulated
> Structure-Activity Relationship Studies. J. Chem. Theo. Comput.
> 2011;7(9):2728-39
>
> Has anyone ported L-dynamics to AMBER or know of similar code for the
> AMBER platform?
>
No, lambda-dynamics has not been ported to Amber.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Jun 30 2014 - 06:30:02 PDT
