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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| Other Authors: | , , |
| Format: | Book Chapter |
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Firenze University Press
2001
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| Online Access: | Get Fullteks DOAB: description of the publication |
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| LEADER | 01589naaaa2200265uu 4500 | ||
|---|---|---|---|
| 001 | doab_20_500_12854_61810 | ||
| 005 | 20210212 | ||
| 020 | |a 88-8453-032-6 | ||
| 020 | |a 8884530326 | ||
| 024 | 7 | |a 10.36253/88-8453-032-6 |c doi | |
| 042 | |a dc | ||
| 100 | 1 | |a Patrizia Rossi |4 auth | |
| 700 | 1 | |a Paolo Dapporto |4 auth | |
| 700 | 1 | |a Paola Paoli |4 auth | |
| 700 | 1 | |a Annalisa Guerri |4 auth | |
| 245 | 1 | 0 | |a The UTN program |
| 260 | |b Firenze University Press |c 2001 | ||
| 506 | 0 | |a Open Access |2 star |f Unrestricted online access | |
| 520 | |a 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. | ||
| 540 | |a Creative Commons |f https://creativecommons.org/licenses/by-nd/4.0/ |2 cc |4 https://creativecommons.org/licenses/by-nd/4.0/ | ||
| 653 | |a Chimica | ||
| 653 | |a Informatica | ||
| 653 | |a Sito web scientifico | ||
| 856 | 4 | 0 | |a www.oapen.org |u http://electronica.fupress.net/utnp/index.htm |7 0 |z Get Fullteks |
| 856 | 4 | 0 | |a www.oapen.org |u https://directory.doabooks.org/handle/20.500.12854/61810 |7 0 |z DOAB: description of the publication |