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Xin Feng, Kelin Xia, Zhan Chen, Yiying Tong and Guo-Wei Wei Multiscale geometric modeling of macromolecules II: Lagrangian representation Journal of Computational Chemistry 34

Version of Record online: 29 JUN 2013 | DOI: 10.1002/jcc.23364

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A family of variational multiscale geometric models are provided for macromolecules. Multiresolution geometric modeling is paired with multiscale electrostatic modeling in a unified variational framework. Techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger's functionals are presented. Emphasis is given to the molecular curvature characterization and electrostatic analysis in multiscale and multiresolution settings.

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