From owner-chemistry@ccl.net Fri Mar 12 08:40:01 2010 From: "sanjay Sahare saazsanz+*+gmail.com" To: CCL Subject: CCL: Electronics Message-Id: <-41425-100312051803-12760-0doRIZALcrdAlcOSKjjT9A{}server.ccl.net> X-Original-From: "sanjay Sahare" Date: Fri, 12 Mar 2010 05:17:58 -0500 Sent to CCL by: "sanjay Sahare" [saazsanz*|*gmail.com] Hi I am working on VASP software. But I have lots of problem related with. If there is any person working on it then please tell me. Name :- sanjay sahare Email :- saazsanz(!)gmail.com Address :- sanjay sahare VLSI lab, VNIT, Nagpur, India- 440010 From owner-chemistry@ccl.net Fri Mar 12 11:18:00 2010 From: "Thomas Gkourmpis thomas.gkourmpis-*-borealisgroup.com" To: CCL Subject: CCL:G: Basis Set Question Message-Id: <-41426-100312092342-1535-zubeHS/6ydLq9H8c6YG/9A[]server.ccl.net> X-Original-From: "Thomas Gkourmpis" Date: Fri, 12 Mar 2010 09:23:38 -0500 Sent to CCL by: "Thomas Gkourmpis" [thomas.gkourmpis=-=borealisgroup.com] Hi I'm using Gaussian and I am trying to do an optimisation and frequency calculation on peroxide radicals like 2-(tert-butylperoxy)butoxy radical or tertbutoxy radical using hartree-Fock Theory. Which basis set do you think will be the best to use? Thank you very much Thomas Gkourmpis From owner-chemistry@ccl.net Fri Mar 12 12:45:00 2010 From: "Andrew Voronkov drugdesign*yandex.ru" To: CCL Subject: CCL: software for de novo design by linking functional groups without known biotarget Message-Id: <-41427-100312052248-13313-t0SN11IkKZB+vxLvWcdWfg .. server.ccl.net> X-Original-From: Andrew Voronkov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 12 Mar 2010 13:22:32 +0300 MIME-Version: 1.0 Sent to CCL by: Andrew Voronkov [drugdesign(_)yandex.ru] Dear CCL users, I am interested in lagnd based drug design software which can suggest different core structures for the know pahmracophore group spatially fixed, so for example it can use some ligands to make pharmacophores as LigBuilder and then link the functional grousp with a number of core structures. As I can see LigBuilder only deos that with known biotarget structure. It would be nice to find software (better to be free for academics) which can grow core structure without biotarget known (fragment screen can be used like in ReCore in LeadIT and Brood OpenEye, but that s a bit different from totally de novo design of core structure with only functional groups remaining, right?). Best regards, Andrew From owner-chemistry@ccl.net Fri Mar 12 17:09:01 2010 From: "Barbault Florent florent.barbault+*+univ-paris-diderot.fr" To: CCL Subject: CCL: software for de novo design by linking functional groups without known biotarget Message-Id: <-41428-100312152723-6218-nBkAMdlhYIDR4+1e5eSIDQ(a)server.ccl.net> X-Original-From: "Barbault Florent" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Date: Fri, 12 Mar 2010 20:29:52 +0100 MIME-Version: 1.0 Sent to CCL by: "Barbault Florent" [florent.barbault]*[univ-paris-diderot.fr] Hi, Sybyl from Tripos (http://tripos.com/) is able do that. But it is far from being free! Hope this help Regards Florent Barbault On Fri, 12 Mar 2010 13:22:32 +0300 "Andrew Voronkov drugdesign*yandex.ru" wrote: > > Sent to CCL by: Andrew Voronkov [drugdesign(_)yandex.ru] > Dear CCL users, > I am interested in lagnd based drug design software which can >suggest different core structures for the know pahmracophore group >spatially fixed, so for example it can use some ligands to make >pharmacophores as LigBuilder and then link the functional grousp with >a number of core structures. As I can see LigBuilder only deos that >with known biotarget structure. It would be nice to find software >(better to be free for academics) which can grow core structure > without biotarget known (fragment screen can be used like in ReCore >in LeadIT and Brood OpenEye, but that s a bit different from totally >de novo design of core structure with only functional groups >remaining, right?). > > Best regards, > Andrew > > > > -= This is automatically added to each message by the mailing script >=- > To recover the email address of the author of the message, please >change> Conferences: >http://server.ccl.net/chemistry/announcements/conferences/> > ------------------------------------------------- Dr Florent Barbault Maitre de conferences / Assistant professor Universite Paris Diderot Laboratoire ITODYS 15 rue Jean de Baïf, bâtiment Lavoisier 75013 Paris FRANCE http://www.itodys.univ-paris7.fr/ tel : (33) 01-57-27-88-50 e-mail : florent.barbault : univ-paris-diderot.fr -------------------------------------------------