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Molecular multiresolution surfaces

G. W. Wei·Yuhui Sun·Y. C. Zhou·M. Feig
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Abstract

The surface of a molecule determines much of its chemical and physical property, and is of great interest and importance. In this Letter, we introduce the concept of molecular multiresolution surfaces as a new paradigm of multiscale biological modeling. Molecular multiresolution surfaces contain not only a family of molecular surfaces, corresponding to different probe radii, but also the solvent accessible surface and van der Waals surface as limiting cases. All the proposed surfaces are generated by a novel approach, the diffusion map of continuum solvent over the van der Waals surface of a molecule. A new local spectral evolution kernel is introduced for the numerical integration of the diffusion equation in a single time step.

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G. W. Wei, Yuhui Sun, Y. C. Zhou, M. Feig. 2005-11-01. Molecular multiresolution surfaces. https://arxiv.org/abs/math-ph/0511001

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