CCL: Conformational analysis

 Sent to CCL by: "Gary M  Battle" [battle^_^ccdc.cam.ac.uk]
 Dear Arne,
 You can implicitly account for hydrogen bonding by performing conformational
 analyses against experimentally determined small molecule structures in the
 Cambridge Structural Database (CSD).
 Containing >540,000 structures the CSD is used routinely to analyse
 conformations and check computationally derived geometries against
 experimentally observed low-energy conformations.
 For an excellent paper on use of the CSD System tools for these purposes, see:
 K. A. Brameld, B. Kuhn, D.C. Reuter, M. Stahl, J. Chem. Inf. Model., 48, 124,
 2008.
 Regards,
 Gary.
 --
 Gary M Battle
 Cambridge Crystallographic Data Centre
 12 Union Rd, Cambridge, CB2 1EZ
 Web: http://www.ccdc.cam.ac.uk
 > "Arne Dieckmann adieckma*|*googlemail.com"  wrote:
 >
 > Sent to CCL by: Arne Dieckmann [adieckma]|[googlemail.com]
 > Dear all,
 >
 > I would like to perform a conformational analysis for a number of small
 molecule complexes (bound by hydrogen bonding). However, standard tools do not
 seem to take hydrogen bonding into account properly and I am not able to
 generate any conformers at all. Can you recommend a good tool for that?
 >
 >
 > Cheers,
 > Arne
 >
 >
 > -----------------------
 > Dr. Arne Dieckmann
 >
 > Bioorganic Chemistry
 > (Room: NC 2/125)
 > Ruhr-University Bochum
 > Universittsstrae 150
 > 44780 Bochum, Germany
 >
 > phone: +49 234 3224216
 > email: adieckma(-)googlemail.com
 > http://www.ruhr-uni-bochum.de/oc1/mitarbeiter/Arne-Dieckmann.html
 >
 >