{"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."}],"volume":71,"date_created":"2018-12-11T12:06:30Z","publication_status":"published","publication":"Discrete Applied Mathematics","language":[{"iso":"eng"}],"_id":"4025","scopus_import":"1","oa":1,"day":"05","publisher":"Elsevier","user_id":"ea97e931-d5af-11eb-85d4-e6957dddbf17","article_processing_charge":"No","oa_version":"Published Version","publist_id":"2102","date_updated":"2022-08-09T14:06:12Z","status":"public","author":[{"last_name":"Akkiraju","first_name":"Nataraj","full_name":"Akkiraju, Nataraj"},{"id":"3FB178DA-F248-11E8-B48F-1D18A9856A87","full_name":"Edelsbrunner, Herbert","last_name":"Edelsbrunner","orcid":"0000-0002-9823-6833","first_name":"Herbert"}],"issue":"1-3","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_type":"original","type":"journal_article","page":"5 - 22","doi":"10.1016/S0166-218X(96)00054-6","intvolume":"        71","citation":{"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>.","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>","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.","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>","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."},"extern":"1","date_published":"1996-12-05T00:00:00Z","quality_controlled":"1","title":"Triangulating the surface of a molecule","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0166218X96000546?via%3Dihub"}],"publication_identifier":{"issn":["0166-218X"]},"month":"12","year":"1996"}