---
_id: '4025'
abstract:
- lang: eng
  text: Questions of chemical reactivity can often be cast as questions of molecular
    geometry. Common geometric models for proteins and other molecules are the space-filling
    diagram, the solvent accessible surface and the molecular surface. In this paper
    we present a new approach to triangulating the surface of a molecule under the
    three models, which is fast, robust, and results in topologically correct triangulations.
    Our computations are based on a simplicial complex dual to the molecule models.
    All proposed algorithms are parallelizable.
acknowledgement: 'The research of both authors is partially supported by the Office
  of Naval Research. Herbert Edelsbrunner is also supported through the Alan T. Waterman
  award, grant CCR-9118874. '
article_processing_charge: No
article_type: original
author:
- first_name: Nataraj
  full_name: Akkiraju, Nataraj
  last_name: Akkiraju
- first_name: Herbert
  full_name: Edelsbrunner, Herbert
  id: 3FB178DA-F248-11E8-B48F-1D18A9856A87
  last_name: Edelsbrunner
  orcid: 0000-0002-9823-6833
citation:
  ama: Akkiraju N, Edelsbrunner H. Triangulating the surface of a molecule. <i>Discrete
    Applied Mathematics</i>. 1996;71(1-3):5-22. doi:<a href="https://doi.org/10.1016/S0166-218X(96)00054-6">10.1016/S0166-218X(96)00054-6</a>
  apa: Akkiraju, N., &#38; Edelsbrunner, H. (1996). Triangulating the surface of a
    molecule. <i>Discrete Applied Mathematics</i>. Elsevier. <a href="https://doi.org/10.1016/S0166-218X(96)00054-6">https://doi.org/10.1016/S0166-218X(96)00054-6</a>
  chicago: Akkiraju, Nataraj, and Herbert Edelsbrunner. “Triangulating the Surface
    of a Molecule.” <i>Discrete Applied Mathematics</i>. Elsevier, 1996. <a href="https://doi.org/10.1016/S0166-218X(96)00054-6">https://doi.org/10.1016/S0166-218X(96)00054-6</a>.
  ieee: N. Akkiraju and H. Edelsbrunner, “Triangulating the surface of a molecule,”
    <i>Discrete Applied Mathematics</i>, vol. 71, no. 1–3. Elsevier, pp. 5–22, 1996.
  ista: Akkiraju N, Edelsbrunner H. 1996. Triangulating the surface of a molecule.
    Discrete Applied Mathematics. 71(1–3), 5–22.
  mla: Akkiraju, Nataraj, and Herbert Edelsbrunner. “Triangulating the Surface of
    a Molecule.” <i>Discrete Applied Mathematics</i>, vol. 71, no. 1–3, Elsevier,
    1996, pp. 5–22, doi:<a href="https://doi.org/10.1016/S0166-218X(96)00054-6">10.1016/S0166-218X(96)00054-6</a>.
  short: N. Akkiraju, H. Edelsbrunner, Discrete Applied Mathematics 71 (1996) 5–22.
date_created: 2018-12-11T12:06:30Z
date_published: 1996-12-05T00:00:00Z
date_updated: 2022-08-09T14:06:12Z
day: '05'
doi: 10.1016/S0166-218X(96)00054-6
extern: '1'
intvolume: '        71'
issue: 1-3
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.sciencedirect.com/science/article/pii/S0166218X96000546?via%3Dihub
month: '12'
oa: 1
oa_version: Published Version
page: 5 - 22
publication: Discrete Applied Mathematics
publication_identifier:
  issn:
  - 0166-218X
publication_status: published
publisher: Elsevier
publist_id: '2102'
quality_controlled: '1'
scopus_import: '1'
status: public
title: Triangulating the surface of a molecule
type: journal_article
user_id: ea97e931-d5af-11eb-85d4-e6957dddbf17
volume: 71
year: '1996'
...