Measuring properties of molecular surfaces using ray casting

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. Keywords-ray tracing; surface area; volume;

• Type: Journal
• Year: 2010
• Where: IPPS
• Authors: Mike Phillips, Iliyan Georgiev, Anna Katharina Dehof, Stefan Nickels, Lukas Marsalek, Hans-Peter Lenhof, Andreas Hildebrandt, Phillip Slusallek
• Keywords: Arbitrary Molecular Surface, Distributed And Parallel Computing, IPPS 2010, Molecular Geometric Properties, Surface Area