caa a22 4500 469053550 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00125943 doi (NATIONALLICENCE)springer-10.1007/BF00125943 On the suitability of semiempirical calculations as sources of force field parameters [Elektronische Daten] [C. Alemán, M. Orozco] 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. ESCOM Science Publishers B.V, 1992 Force fields nationallicence Force field parametrization nationallicence Molecular mechanics nationallicence Semiempirical methods nationallicence Molecular modelling nationallicence Alemán C. Department de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain aut Orozco M. Department de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 331-348 0920-654X 6:4<331 1992 6 10822 https://doi.org/10.1007/BF00125943 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00125943 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Alemán C. Department de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Orozco M. Department de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 331-348 0920-654X 6:4<331 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer