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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25132
|2 doi
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|a eng
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| 100 |
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|a Nguyen, Minh Khoa
|e verfasserin
|4 aut
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| 245 |
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|a ART-RRT
|b As-Rigid-As-Possible exploration of ligand unbinding pathways
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|c 2018
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|a Text
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a This article proposes a method to efficiently generate approximate ligand unbinding pathways. It combines an efficient tree-based exploration method with a morphing technique from Computer Graphics for dimensionality reduction. This method is computationally cheap and, unlike many existing approaches, does not require a reaction coordinate to guide the search. It can be used for finding pathways with known or unknown directions beforehand. The approach is evaluated on several benchmarks and the obtained solutions are compared with the results from other state-of-the-art approaches. We show that the method is time-efficient and produces pathways in good agreement with other state-of-the-art solutions. These paths can serve as first approximations that can be used, analyzed, or improved with more specialized methods. © 2018 Wiley Periodicals, Inc
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|a dimension reduction
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|a ligand unbinding pathway
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|a morphing
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4 |
|a motion planning
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| 700 |
1 |
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|a Jaillet, Léonard
|e verfasserin
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| 700 |
1 |
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|a Redon, Stéphane
|e verfasserin
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|t Journal of computational chemistry
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|g 39(2018), 11 vom: 30. Apr., Seite 665-678
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|u http://dx.doi.org/10.1002/jcc.25132
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