2D-REMD
Maestro
Gromacs 5.1.4
Plumed 2.3.3
Assumed pH 4.5
100 ns
30 replicas
Running 3 us 2d-remd simulation for BACE1,
and choosing druggable conformation by clustering.
GLIDE SP
Induce-fit Docking runs were executed with the above specified parameters while default values
were applied for the rest of the variables. The top 1 poses from the docking are submitted with this protocol.
No