The UTN program
We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an -dimensional torus, then the graph can be chosen of a particular form. The UTN software,...
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| Materialtyp: | Online |
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Firenze University Press
2021
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| Länkar: | 49308 |
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| _version_ | 1869520454208716800 |
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| author | Patrizia Rossi Paolo Dapporto Paola Paoli Annalisa Guerri |
| author_browse | Annalisa Guerri Paola Paoli Paolo Dapporto Patrizia Rossi |
| author_facet | Patrizia Rossi Paolo Dapporto Paola Paoli Annalisa Guerri |
| author_sort | Patrizia Rossi |
| collection | Directory of Open Access Books |
| description | We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an -dimensional torus, then the graph can be chosen of a particular form. The UTN software, which implements the algorithm in this case, is described in detail. Finally we focus on applications: to show how UTN works, some examples are carried on in detail, with the additional support of graphical animation1 in the twodimensional case. The source code of the program and some data of the examples are available to the reader. |
| format | Online |
| id | doab-20.500.12854ir-61810 |
| institution | Directory of Open Access Books |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | Firenze University Press |
| publisherStr | Firenze University Press |
| record_format | ojs |
| spelling | doab-20.500.12854ir-618102024-04-04T19:18:59Z The UTN program Patrizia Rossi Paolo Dapporto Paola Paoli Annalisa Guerri QC1-999 Chimica Informatica Sito web scientifico thema EDItEUR::P Mathematics and Science::PH Physics We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an -dimensional torus, then the graph can be chosen of a particular form. The UTN software, which implements the algorithm in this case, is described in detail. Finally we focus on applications: to show how UTN works, some examples are carried on in detail, with the additional support of graphical animation1 in the twodimensional case. The source code of the program and some data of the examples are available to the reader. 2021-02-12T07:17:22Z 2021-02-12T07:17:22Z 2020-11-10 16:25:57 2001 book 49308 8884530326 https://directory.doabooks.org/handle/20.500.12854/61810 Electronica application/octet-stream Attribution-NoDerivatives 4.0 International https://www.fupress.com/isbn/8884530326 http://electronica.fupress.net/utnp/index.htm Firenze University Press 10.36253/88-8453-032-6 10.36253/88-8453-032-6 2ec4474d-93b1-4cfa-b313-9c6019b51b1a 8884530326 open access |
| spellingShingle | QC1-999 Chimica Informatica Sito web scientifico thema EDItEUR::P Mathematics and Science::PH Physics Patrizia Rossi Paolo Dapporto Paola Paoli Annalisa Guerri The UTN program |
| title | The UTN program |
| title_full | The UTN program |
| title_fullStr | The UTN program |
| title_full_unstemmed | The UTN program |
| title_short | The UTN program |
| title_sort | utn program |
| topic | QC1-999 Chimica Informatica Sito web scientifico thema EDItEUR::P Mathematics and Science::PH Physics |
| topic_facet | QC1-999 Chimica Informatica Sito web scientifico thema EDItEUR::P Mathematics and Science::PH Physics |
| url | 49308 |
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