Measuring Properties of Molecular Surfaces Using Ray Casting

Mike Phillips, Iliyan Georgiev, Anna Katharina Dehof, Stefan Nickels, Lukas Marsalek, Hans-Peter Lenhof, Philipp Slusallek, and Andreas Hildebrandt

Proceedings of 9th International Workshop on High Performance Computational Biology
Atlanta, April 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.