caa a22 4500 469053682 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00129428 doi (NATIONALLICENCE)springer-10.1007/BF00129428 Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation [Elektronische Daten] [Brian Hudson, Ashley George, Martyn Ford, David Livingstone] Summary: Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study. Wellcome Foundation Ltd. and Portsmouth Polytechnic, 1992 Molecular dynamics nationallicence Conformational analysis nationallicence Conformation nationallicence Pyrethroid nationallicence Insecticide nationallicence Quantitative structure-activity relationship nationallicence QSAR nationallicence Multivariate analysis nationallicence Computer-aided molecular design nationallicence Hudson Brian Wellcome Research Laboratories, Langley Court, BR3 3BS, Beckenham, Kent, U.K. aut George Ashley Wellcome Research Laboratories, Langley Court, BR3 3BS, Beckenham, Kent, U.K. aut Ford Martyn School of Biological Sciences, Portsmouth Polytechnic, PO1 2DY, Portsmouth, Hants, U.K. aut Livingstone David SmithKline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Herts, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 191-201 0920-654X 6:2<191 1992 6 10822 https://doi.org/10.1007/BF00129428 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00129428 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hudson Brian Wellcome Research Laboratories, Langley Court, BR3 3BS, Beckenham, Kent, U.K aut NATIONALLICENCE 700 1- George Ashley Wellcome Research Laboratories, Langley Court, BR3 3BS, Beckenham, Kent, U.K aut NATIONALLICENCE 700 1- Ford Martyn School of Biological Sciences, Portsmouth Polytechnic, PO1 2DY, Portsmouth, Hants, U.K aut NATIONALLICENCE 700 1- Livingstone David SmithKline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Herts, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 191-201 0920-654X 6:2<191 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer