Journal Article

FZJ-2017-04538

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Meshing molecular surfaces based on analytical implicit representation

Quan, C. ; Stamm, B. (Corresponding author)FZJ*

2017
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.jmgm.2016.11.008

Abstract: We develop an algorithm for meshing molecular surfaces that is based on patch-wise meshing using an advancing-front method adapted to the particular case of molecular surfaces. We focus on the solvent accessible surface (SAS) and the solvent excluded surface (SES). The essential ingredient is a newly developed analysis of such surfaces in [18] that allows to describe all SES-singularities a priori and therefore a complete characterization of the SES. In addition, an algorithm for filling molecular inner holes is proposed based on the pre-computed data structures of molecular surfaces.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)

Appears in the scientific report 2017

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Database coverage:
; BIOSIS Previews ; Current Contents - Life Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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