Determination of Geometric Shape of the Molecular Surface

Abstract:

A new type of compound can be got by docking the active site of acceptor and the active site of ligand. In general, active sites of the molecule are often located in the concave-convex regions. In this paper, we propose a new method which combines discrete Gaussian curvature with normal to determine geometric shape of the molecular surface of protein. Firstly, we compute the normal and Gaussian curvature of all vertices of the triangular mesh model that present a molecular surface. Then we choose a certain number of vertices ac-cording to Gaussian curvature of each vertex on the mesh. By doing so, the shape of the region consisting of those vertices is determined, that is the region is concave or convex.

• Periodical: Advanced Materials Research (Volume 548)
• Pages: 181-185
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.548.181
• Online since: July 2012
• Authors: Jing Qiao Zhang, Wen Luo
• Keywords: Gaussian Curvature, Geometric Shape, Molecular Surfaces

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