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Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules
Joint Authors
Cheng, Ho-lun
Ji, Zhiwei
Wang, Bing
Yan, Ke
Huang, Jing
Gao, Zhigang
Source
Journal of Healthcare Engineering
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-04-20
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Molecular skin surface (MSS), proposed by Edelsbrunner, is a C2 continuous smooth surface modeling approach of biological macromolecules.
Compared to the traditional methods of molecular surface representations (e.g., the solvent exclusive surface), MSS has distinctive advantages including having no self-intersection and being decomposable and transformable.
For further promoting MSS to the field of bioinformatics, transformation between different MSS representations mimicking the macromolecular dynamics is demanded.
The transformation process helps biologists understand the macromolecular dynamics processes visually in the atomic level, which is important in studying the protein structures and binding sites for optimizing drug design.
However, modeling the transformation between different MSSs suffers from high computational cost while the traditional approaches reconstruct every intermediate MSS from respective intermediate union of balls.
In this study, we propose a novel computational framework named general MSS transformation framework (GMSSTF) between two MSSs without the assistance of union of balls.
To evaluate the effectiveness of GMSSTF, we applied it on a popular public database PDB (Protein Data Bank) and compared the existing MSS algorithms with and without GMSSTF.
The simulation results show that the proposed GMSSTF effectively improves the computational efficiency and is potentially useful for macromolecular dynamic simulations.
American Psychological Association (APA)
Yan, Ke& Wang, Bing& Cheng, Ho-lun& Ji, Zhiwei& Huang, Jing& Gao, Zhigang. 2017. Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules. Journal of Healthcare Engineering،Vol. 2017, no. 2017, pp.1-12.
https://search.emarefa.net/detail/BIM-1180997
Modern Language Association (MLA)
Yan, Ke…[et al.]. Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules. Journal of Healthcare Engineering No. 2017 (2017), pp.1-12.
https://search.emarefa.net/detail/BIM-1180997
American Medical Association (AMA)
Yan, Ke& Wang, Bing& Cheng, Ho-lun& Ji, Zhiwei& Huang, Jing& Gao, Zhigang. Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules. Journal of Healthcare Engineering. 2017. Vol. 2017, no. 2017, pp.1-12.
https://search.emarefa.net/detail/BIM-1180997
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1180997