Overall Objectives
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Application Domains
New Software and Platforms
New Results
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Section: New Results

As-Rigid-As-Possible molecular interpolation paths

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

We submitted a paper describing a new method to generate interpolation paths between two given molecular conformations. It applies the As-Rigid-As-Possible (ARAP) from the field of computer graphics to manipulate complex meshes while preserving their essential structural characteristics. The adaptation of ARAP interpolation approach to the case of molecular systems was presented. Experiments were conducted on a large set of benchmarks and the performance was compared between ARAP interpolation and linear interpolation. They show that ARAP interpolation generates more relevant paths, that preserve bond lengths and bond angles better.

Figure 9. The morphing path for Adenylate Kinase from 4AKE (chain A) to 1AKE (chain A) by ARAP interpolation:
Figure 10. Comparison of ARAP and linear interpolation for preserving structural characteristics of adenylate kinase