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COMPGEOM

2003

ACM

2003

ACM

Docking is the process by which two or several molecules form a complex. Docking involves the geometry of the molecular surfaces, as well as chemical and energetical considerations. In the mid-eighties, Connolly proposed a docking algorithm matching surface knobs with surface depressions. Knobs and depressions refer to the extrema of the Connolly function, which is deﬁned as follows. Given a surface M bounding a three-dimensional domain X, and a sphere S centered at a point p of M, the Connolly function is equal to the solid angle of the portion of S containing within X. We recast the notions of knobs and depressions in the framework of Morse theory for functions deﬁned over twodimensional manifolds. First, we study the critical points of the Connolly function for smooth surfaces. Second, we provide an eﬃcient algorithm for computing the Connolly function over a triangulated surface. Third, we introduce a Morse-Smale decomposition based on Forman’s discrete Morse theory, and p...

Added |
05 Jul 2010 |

Updated |
05 Jul 2010 |

Type |
Conference |

Year |
2003 |

Where |
COMPGEOM |

Authors |
Frédéric Cazals, Frédéric Chazal, Thomas Lewiner |

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