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Measuring Properties of Molecular Surfaces Using Ray Casting

Philipp Slusallek; A. Hildebrandt; H.-P. Lenhof; Lukas Marsalek; S. Nickels; A. K. Dehof; Iliyan Georgiev; M. Phillips
In: Proceedings of 9th International Workshop on High Performance Computational Biology. International Workshop on High Performance Computational Biology (HICOMB-10), April 19, Atlanta, Pages 1-7, ISBN 978-1-4244-6533-0, IEEE, 4/2010.


Molecular geometric properties, such as volume, exposed surface area, and occurrence of internal cavities, are important inputs to many applications in molecular modeling. In this work we describe a very general and highly efficient approach for the accurate computation of such properties, which is applicable to arbitrary molecular surface models. The technique relies on a high performance ray casting framework that can be easily adapted to the computation of further quantities of interest at interactive speed, even for huge models.

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