From owner-chemistry@ccl.net Fri Apr 8 10:30:00 2011 From: "Gary M Battle battle^^^ccdc.cam.ac.uk" To: CCL Subject: CCL: Conformational analysis Message-Id: <-44321-110408093605-16667-6H8L5eEAL3mq4Z4vtBwC3Q a server.ccl.net> X-Original-From: "Gary M Battle" Date: Fri, 8 Apr 2011 09:36:01 -0400 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 > >