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Journal Articles Journal of Computer-Aided Molecular Design Year : 2017

As-Rigid-As-Possible molecular interpolation paths

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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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Dates and versions

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

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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⟩
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