Implicit Representation of Molecular Surfaces

Julius Parulek, Ivan Viola

INPROCEEDINGS, Proceedings of the IEEE Pacific Visualization Symposium (PacificVis 2012), March, 2012

• paper

Abstract

Molecular surfaces are an established tool to analyze and to study the evolution and interaction of molecules. One of the most advanced representations of molecular surfaces is called the solvent excluded surface. We present a novel and a simple method for representing the solvent excluded surfaces (SES). Our method requires no precomputation and therefore allows us to vary SES parameters outright. We utilize the theory of implicit surfaces and their CSG operations to compose the implicit function representing the molecular surface locally. This function returns a minimal distance to the SES representation. Additionally, negative values of the implicit function determine that the point lies outside SES whereas positive ones that the point lies inside. We describe how to build this implicit function composed of three types of patches constituting the SES representation. Finally, we propose a method to visualize the iso-surface of the implicit function by means of ray-casting and the set of rendering parameters affecting the overall performance.

Published

Proceedings of the IEEE Pacific Visualization Symposium (PacificVis 2012)

• Pages: 217–224
• Location: Songdo, Korea
• Date: March 2012

Media

BibTeX

@inproceedings{Parulek12ImplicitRepresentation,
 title = {Implicit Representation of Molecular Surfaces},
 author = {Julius Parulek and Ivan Viola},
 year = {2012},
 booktitle = {Proceedings of the IEEE Pacific Visualization Symposium 
  (PacificVis 2012)},
 pages = {217--224},
 month = {March},
 location = {Songdo, Korea},


 abstract = {Molecular surfaces are an established tool to analyze and to study
  the evolution and interaction of molecules. One of the most advanced
  representations of molecular surfaces is called the solvent excluded surface.
  We present a novel and a simple method for representing the solvent excluded
  surfaces (SES). Our method requires no precomputation and therefore allows us
  to vary SES parameters outright. We utilize the theory of implicit surfaces
  and their CSG operations to compose the implicit function representing the
  molecular surface locally. This function returns a minimal distance to the
  SES representation. Additionally, negative values of the implicit function
  determine that the point lies outside SES whereas positive ones that the point
  lies inside. We describe how to build this implicit function composed of three
  types of patches constituting the SES representation. Finally, we propose a
  method to visualize the iso-surface of the implicit function by means of
  ray-casting and the set of rendering parameters affecting the overall
  performance.},
}