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 19-19 Atlanta Seiten 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.

Weitere Links

Deutsches Forschungszentrum für Künstliche Intelligenz
German Research Center for Artificial Intelligence