As-Rigid-As-Possible molecular interpolation paths.
This paper proposes a new method to generate interpolation paths between two given molecular conformations. It relies on the As-Rigid-As-Possible (ARAP) paradigm used in Computer Graphics to manipulate complex meshes while preserving their essential structural characteristics. The adaptation of ARAP approaches to the case of molecular systems is presented in this contribution. Experiments conducted on a large set of benchmarks show how such a strategy can efficiently compute relevant interpolation paths with large conformational rearrangements.
Inria Grenoble Rhône-Alpes, Grenoble, France. minh-khoa.nguyen@inria.fr.|Laboratoire Jean Kuntzmann, Grenoble, France. minh-khoa.nguyen@inria.fr.
Minh Khoa
http://orcid.org/0000-0003-4070-3280
MK
Nguyen
Inria Grenoble Rhône-Alpes, Grenoble, France.|Laboratoire Jean Kuntzmann, Grenoble, France.
Léonard
L
Jaillet
Inria Grenoble Rhône-Alpes, Grenoble, France.|Laboratoire Jean Kuntzmann, Grenoble, France.
Stéphane
S
Redon
D000465:Algorithms; D000818:Animals; D003196:Computer Graphics; D003198:Computer Simulation; D006801:Humans; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software
D011506:Proteins
As-rigid-as-possible; Interpolation path; Molecular structures; Morphing