Mesh Generation and Flexible Shape Comparisons for Bio-Molecules

• Autorzy: Zhanheng Gao , Reihaneh Rostami , Xiaoli Pang , Zhicheng Fu , Zeyun Yu
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

Bio-molecules; Mesh generation; Shape descriptor; Shape-DNA; Laplace-Beltrami operator

• Wydawca: De Gruyter Open
• Czasopismo: Molecular Based Mathematical Biology
• Rocznik: 2016
• Tom: 4
• Numer: 1

Daty

otrzymano

2015-09-08

zaakceptowano

2016-03-13

online

2016-04-07

Twórcy

autor

Zhanheng Gao

• College of Computer Science and Technology, Jilin University, 2699 Qianjin Street, 130012 Changchun, China

autor

Reihaneh Rostami

• Department of Computer Science, University of Wisconsin at Milwaukee, 3200 North Cramer Street, 53211 Milwaukee, United States

autor

Xiaoli Pang

• The First Hospital of Jilin University 71 Xinmin Street, 130021 Changchun, China

autor

Zhicheng Fu

• Department of Computer Science, University of Wisconsin at Milwaukee, 3200 North Cramer Street, 53211 Milwaukee, United States

autor

Zeyun Yu

• Department of Computer Science, University of Wisconsin at Milwaukee, 3200 North Cramer Street, 53211 Milwaukee, United States

Identyfikatory

DOI

10.1515/mlbmb-2016-0001