Implicit Representation of Molecular Surfaces

Julius Parulek*, Ivan Viola

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

21 Scopus citations

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.

Original languageEnglish
Title of host publicationIEEE PACIFIC VISUALIZATION SYMPOSIUM 2012
EditorsH Hauser, S Kobourov, H Qu
PublisherIEEE COMPUTER SOC
Pages217-224
Number of pages8
StatePublished - 2012
Externally publishedYes
Event5th IEEE Pacific Visualization Symposium - Songdo
Duration: Feb 28 2012Mar 2 2012

Publication series

NameIEEE Pacific Visualization Symposium
PublisherIEEE COMPUTER SOC
ISSN (Print)2165-8765

Conference

Conference5th IEEE Pacific Visualization Symposium
CitySongdo
Period02/28/1203/2/12

Keywords

  • Visualization of Molecular Surfaces
  • Geometrical Modeling
  • Implicit Surfaces
  • Bioinformatics Visualization
  • VISUALIZATION
  • DYNAMICS

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