Topological analysis of complex molecular surfaces

✍ Scribed by Carl-Dieter Zachmann; Wolfgang Heiden; Micheal Schlenkrich; Jürgen Brickmann

• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 763 KB
• Volume: 13
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540130110

✦ Synopsis

An algorithm for the calculation of local and global curvatures of molecular surfaces is presented. The analysis is based on a surface representation as a set of points in 3-D space ("dotted surface" representation). The surface data are used to subdivide the surface into domains with different curvatures. All domains are characterized by a reference point with a corresponding curvature profile specifiying the topological properties in its neighborhood. The curvature profiles provide a method for a systematic comparison of the shapes of different molecules. Such a strategy is important for the treatment of molecular recognition problems. The enzyme-inhibitor complex trypsinlBPT1 was chosen to demonstrate the scopes of the method.