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Mesh Generation and Flexible Shape Comparisons for Bio-Molecules

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Gao Z., Rostami R., Pang X., Fu Z., Yu Z.

Molecular Based Mathematical Biology

2016

tom 4

nr 1

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.

Ograniczanie wyników

1 Molecular Based Mathematical Biology

1 Fu Z.

1 Gao Z.

1 Pang X.

1 Rostami R.

1 Yu Z.

1 2016

Wyniki wyszukiwania

Mesh Generation and Flexible Shape Comparisons for Bio-Molecules