On the suitability of semiempirical calculations as sources of force field parameters |
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| Authors: | C. Alemán M. Orozco |
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| Affiliation: | (1) Department de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain |
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| Abstract: | Summary The suitability of Dewar's Hamiltonians as a source of bonded force field parameters is explored from the comparison analysis between up to 270 semiempirically derived force field parameters and experimentally derived values reported in some of the most popular force fields. From the statistical analysis of the results, some general conclusions about the semiempirical parametrization are formulated. |
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| Keywords: | Force fields Force field parametrization Molecular mechanics Semiempirical methods Molecular modelling |
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