1146-1-7tmej-PosePredictionProtocol.txt

Name

2D-REMD

Software

Maestro
Gromacs 5.1.4
Plumed 2.3.3

System Preparation Parameters

Assumed pH 4.5
100 ns
30 replicas

System Preparation Method

Running 3 us 2d-remd simulation for BACE1,
and choosing druggable conformation by clustering.

Pose Prediction Parameters

GLIDE SP

Pose Prediction Method

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.

Answer 1

No