Section: New Software and Platforms

SAMSON-Drug-design

Keywords: Algorithm - Nanosystems - Structural Biology - Bioinformatics - Chemistry - 3D modeling - Molecular simulation

Functional Description: Arap Interpolation Path : Generate interpolation path between two protein structures by the As-Rigid-As-Possible principle from computer graphics

Ligand unbinding search : Find ligand unbinding pathway with the ART-RRT method. The method uses the T-RRT method from robotics for efficiently searching low-energy paths and the ARAP modeling method from computer graphics for handling flexible motions of the ligand and reducing the number of thedimensions of the search space.

Protein Path search : Find protein conformational transition paths between two given conformations with the ART-RRT method. The method uses the T-RRT method from robotics for searching low-energy paths and the As-Rigid-As-Possible (ARAP) methods from computer graphics for handling the flexibility of the protein and reducing the number of the dimensions of the search space.

• Authors: Leonard Jaillet, Minh Khoa Nguyen and Jocelyn Gaté

• Partner: Inria

• Contact: Stéphane Redon

• URL: http://samson-connect.net