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As-Rigid-As-Possible molecular interpolation paths

Minh Khoa Nguyen 1 Léonard Jaillet 1 Stephane Redon 1
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
Abstract : 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.
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Minh Khoa Nguyen, Léonard Jaillet, Stephane Redon. As-Rigid-As-Possible molecular interpolation paths. Journal of Computer-Aided Molecular Design, Springer Verlag, 2017, 31 (4), pp.403 - 417. ⟨10.1007/s10822-017-0012-y⟩. ⟨hal-01676132⟩



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