Section: New Results

As-Rigid-As-Possible molecular interpolation paths

Participants : Minh Khoa Nguyen, Jaillet Leonard, Stephane Redon.

We proposed a new method to generate interpolation paths between two given molecular conformations [11]. It relies on the As-Rigid-As- Possible (ARAP) paradigm used in Computer Graphics to manipulate complex meshes while preserving their essential structural characteristics. Experiments conducted on a large set of benchmarks show how such a strategy can efficiently compute relevant interpolation paths with large conformational rearrangements.

Figure 5. Motion of Adenylate Kinase from "open" to "close" state generated with the ARAP method.