caa a22 4500 469053577 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130400 doi (NATIONALLICENCE)springer-10.1007/BF00130400 ‘ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort [Elektronische Daten] [Gerhard Bringmann, Stefan Güssregen, Holger Busse] Summary: A novel, CPU-time inexpensive two-bond drive technique, called ‘ValleyScan' [1], is described. It makes it possible to omit the chemically nonrelevant points of high energy, which are normally part of a two-dimensional (2D) grid calculation. The new procedure works well for the calculation of the ring inversion of cyclic molecules, but should also be useful for other ‘two-bond' problems e.g. side-chain movements in larger molecules (e.g. proteins). The algorithm is based upon pseudocode description and can easily be included in any molecular modelling software with an open user interface. Starting from an energy minimum, the calculation scans the potential surface in all directions up to a user-defined energy limit. With this strategy, attention is paid only to the area close to the stationary points-energetically higher structures do not have to be calculated. We applied the procedure to the test molecules 1,3-cyclohexadiene (4), 2H-pyran (5) and 6H-dibenzo[b,d]pyran (6). The extension of this method to the variation of more than two dihedral angles for more complex problems, e.g. sterically more hindered rotation, is in progress. ESCOM Science Publishers B.V., 1992 Benzo[b]naphtho[1,2-d]pyran nationallicence Helimerization barrier nationallicence Potential energy surface nationallicence Ring inversion nationallicence Chiral transition state nationallicence Bringmann Gerhard Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut Güssregen Stefan Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut Busse Holger Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 505-512 0920-654X 6:5<505 1992 6 10822 https://doi.org/10.1007/BF00130400 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130400 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bringmann Gerhard Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut NATIONALLICENCE 700 1- Güssregen Stefan Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut NATIONALLICENCE 700 1- Busse Holger Institut für Organische Chemie der Universität Würzburg, Am Hubland, D-8700, Würzburg, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 505-512 0920-654X 6:5<505 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer