DMG-α Project

DMG-α library is an attempt to grant researchers in the field of computational biology access to open-sourced, easy to use and intuitive package for performing fine-grained geometric analysis of molecular systems, especially multi-molecular systems such as lipid bilayer Molecular Dynamics simulations. The package is capable of computing Power Diagrams (Weighted Voronoi Diagrams) in three dimensions with various periodic boundary conditions, computing approximate projective 2D Voronoi Diagrams on arbitrary surfaces, performing shape properties recognition using Alpha Shape theory and can do exact Solvent Accessible Surface Area (SASA) computation. The software is written mainly as template-based C++ library for greater performance, but rich Python interface is provided as an easiest and preferred way to manipulate package routines.

This work is supported by Polish National Science Centre under grant no. 2011/01/N/ST6/07173

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