caa a22 4500 469059893 CHVBK 20180323132854.0 cr unu---uuuuu 170328e19920901xx s 000 0 eng 10.1007/BF01045986 doi (NATIONALLICENCE)springer-10.1007/BF01045986 A systematic docking approach. Application to the α-cyclodextrin/phenyl-ethanol complex [Elektronische Daten] [V. Tran, M. Delage, A. Buléon] A new approach for systematic docking is applied to the structure of the α-cyclodextrin/phenyl-ethanol complex. This methodology includes systematic scanning of the possible guest positions, clustering of low energy structures into families and final refinement using molecular mechanics. The clustering was performed on internal parameters of the complex by a program named PROXIM based on a very simple proximity criterion. This program organized nearly 30 000 structures into about 100 families. Thirty conformations have been considered (10 and 20 for the complexation on the primary and secondary face respectively), the two forms of complexation encountered in the crystal packing yield the lowest energy combination. Kluwer Academic Publishers, 1992 Molecular modelling nationallicence docking nationallicence clustering nationallicence complexation nationallicence cyclodextrins nationallicence Tran V. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut Delage M. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut Buléon A. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut Journal of inclusion phenomena and molecular recognition in chemistry Kluwer Academic Publishers 14/3-4(1992-09-01), 271-284 0923-0750 14:3-4<271 1992 14 10847 https://doi.org/10.1007/BF01045986 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01045986 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tran V. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut NATIONALLICENCE 700 1- Delage M. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut NATIONALLICENCE 700 1- Buléon A. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France aut NATIONALLICENCE 773 0- Journal of inclusion phenomena and molecular recognition in chemistry Kluwer Academic Publishers 14/3-4(1992-09-01), 271-284 0923-0750 14:3-4<271 1992 14 10847 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer