caa a22 4500 469053739 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00129422 doi (NATIONALLICENCE)springer-10.1007/BF00129422 Conformational search by potential energy annealing: Algorithm and application to cyclosporin A [Elektronische Daten] [René van Schaik, Wilfred van Gunsteren, Herman Berendsen] Summary: A major problem in modelling (biological) macromolecules is the search for low-energy conformations. The complexity of a conformational search problem increases exponentially with the number of degrees of freedom which means that a systematic search can only be performed for very small structures. Here we introduce a new method (PEACS) which has a far better performance than conventional search methods. To show the advantages of PEACS we applied it to the refinement of Cyclosporin A and compared the results with normal molecular dynamics (MD) refinement. The structures obtained with PEACS were lower in energy and agreed with the NMR parameters much better than those obtained with MD. From the results it is further clear that PEACS samples a much larger part of the available conformational space than MD does. ESCOM Science Publishers B.V, 1992 Cyclosporin A nationallicence Conformational search nationallicence MD nationallicence NOE nationallicence van Schaik René Department of Biophysical Chemistry, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands aut van Gunsteren Wilfred Laboratorium für Physikalische Chemie, ETH-Zentrum, CH-8092, Zürich, Switzerland aut Berendsen Herman Department of Biophysical Chemistry, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 97-112 0920-654X 6:2<97 1992 6 10822 https://doi.org/10.1007/BF00129422 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00129422 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- van Schaik René Department of Biophysical Chemistry, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands aut NATIONALLICENCE 700 1- van Gunsteren Wilfred Laboratorium für Physikalische Chemie, ETH-Zentrum, CH-8092, Zürich, Switzerland aut NATIONALLICENCE 700 1- Berendsen Herman Department of Biophysical Chemistry, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/2(1992-04-01), 97-112 0920-654X 6:2<97 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer