The UTN program: computing interconversion energy between conformers in acyclic molecules

Ciolli, Gianni and Dapporto, Paolo and Guerri, Annalisa and Paoli, Paola and Rossi, Patrizia (2002) The UTN program: computing interconversion energy between conformers in acyclic molecules. Firenze University Press, Firenze. ISBN 88-8453-032-6

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Abstract

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 n-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 a graphical animation in the twodimensional case. The source code of the program and some data of the examples are available to the reader.

Item Type:	Book
Additional Information:	Electronic resource
Uncontrolled Keywords:	Conformers; energy barrier; systematic conformational search; acyclicmolecules, transition state.
Subjects:	500 Scienze naturali e Matematica > 510 Matematica 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse 000 Scienza degli elaboratori - Scienze dell’informazione - Scienze archivistiche, librarie e dell'informazione documentaria – opere generali
Depositing User:	FUP firenze university press
Date Deposited:	26 Feb 2010
Last Modified:	20 Jun 2014 14:36
URI:	http://eprints.bice.rm.cnr.it/id/eprint/1294

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