Novel approaches for generating and comparing flexible (non-rigid) molecular surface meshes are developed. The mesh-generating method is fast and memory-efficient. The resulting meshes are smooth and accurate, and possess high mesh quality. An isometric-invariant shape descriptor based on the Laplace- Beltrami operator is then explored for mesh comparing. The new shape descriptor is more powerful in discriminating different surface shapes but rely only on a small set of signature values. The shape descriptor is applied to shape comparison between molecules with deformed structures. The proposed methods are implemented into a program that can be used as a stand-alone software tool or as a plug-in to other existing molecular modeling tools. Particularly, the code is encapsulated into a software toolkit with a user-friendly graphical interface developed by the authors.
@article{bwmeta1.element.doi-10_1515_mlbmb-2016-0001,
author = {Zhanheng Gao and Reihaneh Rostami and Xiaoli Pang and Zhicheng Fu and Zeyun Yu},
title = {Mesh Generation and Flexible Shape Comparisons for Bio-Molecules},
journal = {Molecular Based Mathematical Biology},
volume = {4},
year = {2016},
language = {en},
url = {http://dml.mathdoc.fr/item/bwmeta1.element.doi-10_1515_mlbmb-2016-0001}
}
Zhanheng Gao; Reihaneh Rostami; Xiaoli Pang; Zhicheng Fu; Zeyun Yu. Mesh Generation and Flexible Shape Comparisons for Bio-Molecules. Molecular Based Mathematical Biology, Tome 4 (2016) . http://gdmltest.u-ga.fr/item/bwmeta1.element.doi-10_1515_mlbmb-2016-0001/