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Ricerca di conformazioni di minima energia potenziale intramolecolare mediante un nuovo metodo di minimizzazione globale.

Camillo TosiRaffaella PavaniRoberto FuscoFilippo Aluffi-PentiniValerio ParisiFrancesco Zirilli — 1985

Atti della Accademia Nazionale dei Lincei. Classe di Scienze Fisiche, Matematiche e Naturali. Rendiconti Lincei. Matematica e Applicazioni

A recent method for the global optimization of a real valued function defined in the n -dimensional euclidean space has been applied to the detection of the most stable conformation of a molecule. The method, inspired by the quantum mechanical theory of diffusion across potential barriers, finds the deepest minimum of the intramolecular energy hypersurface by following the asymptotic behaviour of the paths of a system of stochastic differential equations. As an example of its application, the search...

Ricerca di conformazioni di minima energia potenziale intramolecolare mediante un nuovo metodo di minimizzazione globale.

Camillo TosiRaffaella PavaniRoberto FuscoFilippo Aluffi-PentiniValerio ParisiFrancesco Zirilli — 1985

Atti della Accademia Nazionale dei Lincei. Classe di Scienze Fisiche, Matematiche e Naturali. Rendiconti

A recent method for the global optimization of a real valued function defined in the n -dimensional euclidean space has been applied to the detection of the most stable conformation of a molecule. The method, inspired by the quantum mechanical theory of diffusion across potential barriers, finds the deepest minimum of the intramolecular energy hypersurface by following the asymptotic behaviour of the paths of a system of stochastic differential equations. As an example of its application, the search...

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