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The functionality of biomolecules depends on their flexible structures, which can be characterized by their surface shapes. Tracking the deformation and comparing biomolecular shapes are essential in understanding their mechanisms. In this paper, a new spectral shape correspondence analysis method is introduced for biomolecules based on volumetric eigenfunctions. The eigenfunctions are computed from the joint graph of two given shapes, avoiding the sign flipping and confusion in the order of modes....
Multi-scale modeling plays an important role in understanding the structure and biological functionalities of large biomolecular complexes. In this paper, we present an efficient computational framework to construct multi-scale models from atomic resolution data in the Protein Data Bank (PDB), which is accelerated by multi-core CPU and programmable Graphics Processing Units (GPU). A multi-level summation of Gaussian kernel functions is employed to generate implicit models for biomolecules. The coefficients...
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