New algorithms to look for the most stable conformations of a molecule |
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Authors: | R Fusco L Caccianotti C Tosi |
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Institution: | (1) Istituto Guido Donegani, Via G. Fauser 4, 28100 Novara, Italia |
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Abstract: | Summary Some new algorithms useful for the study of the ≪low-energy conformational space≫ of a molecule are described, and in particular
an algorithm which detects the most stable conformations through a random sampling of the energy hypersurface. An application
of this algorithm to ethylmethylphosphate (a model molecule of the chain segment of nucleic acids between two furanose rings)
is also shown.
Presented in part at the Fourth Annual Montedison Chemistry Meeting (Milan, March 4, 1986). |
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Keywords: | General mathematical and computational developments |
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