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Accelerating smooth molecular surface calculation

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Abstract

This study proposes a novel approach, namely, skin flow complex algorithm (SFCA), to decompose the molecular skin surface into topological disks. The main contributions of SFCA include providing a simple decomposition and fast calculation of the molecular skin surface. Unlike most existing works which partition the molecular skin surface into sphere and hyperboloid patches, SFCA partitions the molecular skin surface into triangular quadratic patches and rectangular quadratic patches. Each quadratic patch is proven to be a topological disk and rendered by a rational Bézier patch. The skin surface is constructed by assembling all rational Bézier patches. Experimental results show that the SFCA is more efficient than most existing algorithms, and produces a triangulation of molecular skin surface which is decomposable, deformable, smooth, watertight and feature-preserved.

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Acknowledgements

This work was supported by National Science Foundation of China (No. 61602431).

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Authors and Affiliations

  1. College of Information Engineering, China Jiliang University, 258 Xueyuan Street, Hangzhou, 310018, China

    Ke Yan & Huijuan Lu

  2. School of Computing, National University of Singapore, 21 Lower Kent Ridge Road, Singapore, 119077, Singapore

    Ho-Lun Cheng & Xin Zhang

  3. School of Information and Electronic Engineering, Zhejiang Gongshang University, 18 Xuezheng Road, Hangzhou, 310018, China

    Zhiwei Ji

Authors
  1. Ke Yan
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  2. Ho-Lun Cheng
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  3. Zhiwei Ji
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  4. Xin Zhang
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  5. Huijuan Lu
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Corresponding author

Correspondence to Zhiwei Ji.

Additional information

Availability and implementation: source code for SFCA are freely available online at http://www.keddiyan.com/files/SFCA.html.

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Yan, K., Cheng, HL., Ji, Z. et al. Accelerating smooth molecular surface calculation. J. Math. Biol. 76, 779–793 (2018). https://doi.org/10.1007/s00285-017-1156-z

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  • DOI: https://doi.org/10.1007/s00285-017-1156-z

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