Please use this identifier to cite or link to this item:
https://doi.org/10.1155/2017/4818604
DC Field | Value | |
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dc.title | Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules | |
dc.contributor.author | Yan, K | |
dc.contributor.author | Wang, B | |
dc.contributor.author | Cheng, H | |
dc.contributor.author | Ji, Z | |
dc.contributor.author | Huang, J | |
dc.contributor.author | Gao, Z | |
dc.date.accessioned | 2020-10-26T02:59:23Z | |
dc.date.available | 2020-10-26T02:59:23Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Yan, K, Wang, B, Cheng, H, Ji, Z, Huang, J, Gao, Z (2017). Molecular Skin Surface-Based Transformation Visualization between Biological Macromolecules. Journal of Healthcare Engineering 2017 : 4818604. ScholarBank@NUS Repository. https://doi.org/10.1155/2017/4818604 | |
dc.identifier.issn | 2040-2295 | |
dc.identifier.uri | https://scholarbank.nus.edu.sg/handle/10635/179762 | |
dc.description.abstract | 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. © 2017 Ke Yan et al. | |
dc.publisher | Hindawi Limited | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.source | Unpaywall 20201031 | |
dc.subject | Binding sites | |
dc.subject | Computational efficiency | |
dc.subject | Macromolecules | |
dc.subject | Proteins | |
dc.subject | Biological macromolecule | |
dc.subject | Computational costs | |
dc.subject | Computational framework | |
dc.subject | Macromolecular dynamics | |
dc.subject | Molecular skin surface | |
dc.subject | Smooth surface modeling | |
dc.subject | Traditional approaches | |
dc.subject | Transformation process | |
dc.subject | Satellites | |
dc.subject | Article | |
dc.subject | bioinformatics | |
dc.subject | dynamics | |
dc.subject | macromolecule | |
dc.subject | molecular skin surface | |
dc.subject | skin surface | |
dc.subject | binding site | |
dc.subject | chemistry | |
dc.subject | computer simulation | |
dc.subject | functions of the skin and its appendages | |
dc.subject | human | |
dc.subject | macromolecule | |
dc.subject | molecular model | |
dc.subject | protein database | |
dc.subject | surface property | |
dc.subject | Binding Sites | |
dc.subject | Computer Simulation | |
dc.subject | Databases, Protein | |
dc.subject | Humans | |
dc.subject | Macromolecular Substances | |
dc.subject | Models, Molecular | |
dc.subject | Skin Physiological Phenomena | |
dc.subject | Surface Properties | |
dc.type | Article | |
dc.contributor.department | DEPARTMENT OF COMPUTER SCIENCE | |
dc.description.doi | 10.1155/2017/4818604 | |
dc.description.sourcetitle | Journal of Healthcare Engineering | |
dc.description.volume | 2017 | |
dc.description.page | 4818604 | |
dc.published.state | published | |
Appears in Collections: | Elements Staff Publications |
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