From owner-chemistry@ccl.net Sat Oct 25 02:57:01 2008 From: "Chupakhin Vladimir chupvl-#-gmail.com" To: CCL Subject: CCL: Where to find drug half life prediction software Message-Id: <-37979-081025020157-7571-7zxWW4preL+cmKa36ykqBw[*]server.ccl.net> X-Original-From: "Chupakhin Vladimir" Content-Type: multipart/alternative; boundary="----=_Part_67730_31149355.1224911752857" Date: Sat, 25 Oct 2008 09:15:52 +0400 MIME-Version: 1.0 Sent to CCL by: "Chupakhin Vladimir" [chupvl#%#gmail.com] ------=_Part_67730_31149355.1224911752857 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline It's better to build your own by yourself.I am sure that half-life QSAR (ADMET) models were already published - take the data from the articles and build the models Yours, Vladimir Chupakhin On Fri, Oct 24, 2008 at 7:00 PM, Mark Rewt mark.rewt###gmail.com < owner-chemistry||ccl.net> wrote: > Dear all, > > Please help to find Drug half life prediction software. > > > Mark > > ------=_Part_67730_31149355.1224911752857 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline It's better to build your own by yourself.
I am sure that half-life QSAR (ADMET) models were already published - take the data from the articles and build the models

Yours,
Vladimir Chupakhin

On Fri, Oct 24, 2008 at 7:00 PM, Mark Rewt mark.rewt###gmail.com <owner-chemistry||ccl.net> wrote:
Dear all,

Please help to find Drug half life prediction software.


Mark


------=_Part_67730_31149355.1224911752857-- From owner-chemistry@ccl.net Sat Oct 25 21:07:01 2008 From: "Leo Duy Le ttduyle]|[gmail.com" To: CCL Subject: CCL:G: global minimum Message-Id: <-37980-081025210508-19697-TQG0Wh3ZoJEEHk3aykjpKw/a\server.ccl.net> X-Original-From: "Leo Duy Le" Content-Type: multipart/alternative; boundary="----=_Part_9937_25065873.1224983093821" Date: Sat, 25 Oct 2008 21:04:53 -0400 MIME-Version: 1.0 Sent to CCL by: "Leo Duy Le" [ttduyle:gmail.com] ------=_Part_9937_25065873.1224983093821 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I am not sure what you are asking. Optimization, dissociation energy, frequencies job are 3 thing different, not sure why you were putting them together. About local minimum and global minimum:try to modify slightly the optimized structure and do optimization again, or by starting from different structure... The global one should be the lowest energy structure. Good luck! On Fri, Oct 24, 2008 at 11:43 AM, nadia boutabba n_boutabba__yahoo.fr < owner-chemistry . ccl.net> wrote: > > Sent to CCL by: "nadia boutabba" [n_boutabba|,|yahoo.fr] > Dear ccl members, > i optimize a small molecule, i need to calculate its dissociation energy by > different dft method > how to obtain a minimum? i would say how to be sure that i have a > minimum.after the optimization i calculated the freq job and all frequencies > are real, in low frequencies there is six near zero. > may be i need the global minimum of the molecule, i see in the ccl forum > that this is possible by applying the simulated annealing method ( > deterministic for small molecule). but i did not find any input gaussian > example dealing with this? any help? thank you very much> > > -- Men don't need hands to do things! ------=_Part_9937_25065873.1224983093821 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I am not sure what you are asking. Optimization, dissociation energy, frequencies job are 3 thing different, not sure why you were putting them together.

About local minimum and global minimum:try to modify slightly the optimized structure and do optimization again, or by starting from different structure... The global one should be the lowest energy structure.

Good luck!


On Fri, Oct 24, 2008 at 11:43 AM, nadia boutabba n_boutabba__yahoo.fr <owner-chemistry . ccl.net> wrote:

Sent to CCL by: "nadia  boutabba" [n_boutabba|,|yahoo.fr]
Dear ccl members,
i optimize a small molecule, i need to calculate its dissociation energy by different dft method
how to obtain a minimum? i would say how to be sure that i have a minimum.after the optimization i calculated the freq job and all frequencies are real, in low frequencies there is six near zero.
may be i need the global minimum of the molecule, i see in the ccl forum that this is possible by applying the simulated annealing method ( deterministic for small molecule). but i did not find any input gaussian example dealing with this? any help? thank you very much



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Men don't need hands to do things!
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