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Implicit representation of molecular surfaces

Authors: Július Parulek; Ivan Viola;

Implicit representation of molecular surfaces

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.

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Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
17
Average
Top 10%
Top 10%
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