As-Rigid-As-Possible molecular interpolation paths - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Computer-Aided Molecular Design Année : 2017

As-Rigid-As-Possible molecular interpolation paths

Résumé

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.
Fichier principal
Vignette du fichier
ArapInterpolation.pdf (3.33 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01676132 , version 1 (18-01-2018)

Identifiants

Citer

Minh Khoa Nguyen, Léonard Jaillet, Stephane Redon. As-Rigid-As-Possible molecular interpolation paths. Journal of Computer-Aided Molecular Design, 2017, 31 (4), pp.403 - 417. ⟨10.1007/s10822-017-0012-y⟩. ⟨hal-01676132⟩
221 Consultations
392 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More