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Journal of Computer-Aided Molecular Design

, Volume 31, Issue 4, pp 403–417 | Cite as

As-Rigid-As-Possible molecular interpolation paths

  • Minh Khoa Nguyen
  • Léonard Jaillet
  • Stéphane Redon
Article

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.

Keywords

As-rigid-as-possible Morphing Interpolation path Molecular structures 

Notes

Acknowledgement

We would like to gratefully acknowledge funding from the European Research Council through the ERC Starting Grant No. 307629.

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Copyright information

© Springer International Publishing Switzerland 2017

Authors and Affiliations

  1. 1.Inria Grenoble Rhône-AlpesGrenobleFrance
  2. 2.Laboratoire Jean KuntzmannGrenobleFrance

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