期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 11, 页码 665-678出版社
WILEY
DOI: 10.1002/jcc.25132
关键词
ligand unbinding pathway; motion planning; ART-RRT; dimension reduction; morphing
资金
- European Research Council (ERC) [307629]
- European Research Council (ERC) [307629] Funding Source: European Research Council (ERC)
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. (c) 2018 Wiley Periodicals, Inc.
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