From owner-chemistry@ccl.net Thu Mar 20 09:27:00 2008 From: "Brandt, Wolfgang wbrandt|a|ipb-halle.de" To: CCL Subject: CCL: 22. Modelling workshop in Erlangen Message-Id: <-36524-080320064000-30416-bc2gnNhguOl/f2xFqn4yQw{}server.ccl.net> X-Original-From: "Brandt, Wolfgang" Content-class: urn:content-classes:message Content-type: multipart/alternative; boundary="Boundary_(ID_kJsSdPtHMQUTr60kDrpriQ)" Date: Thu, 20 Mar 2008 11:03:06 +0100 MIME-version: 1.0 Sent to CCL by: "Brandt, Wolfgang" [wbrandt[A]ipb-halle.de] This is a multi-part message in MIME format. --Boundary_(ID_kJsSdPtHMQUTr60kDrpriQ) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: quoted-printable Liebe Kollegen, Der diesj=E4hrige 22. Darmst=E4dter Molecular Modelling Workshop findet = vom 29. bis 30. April in Erlangen statt. Bitte beachten Sie: Die Registrierung = und das Einreichen von Beitr=E4gen ist nur noch bis 4. April 2008 m=F6glich. Bitte informieren und registrieren sie sich unter: Einseitige Abstracts schicken sie m=F6glichst bald an mich (erlangen*ipb-halle.de ) als Word-Dokument entsprechend der Richtlinien auf der Web-Seite. Bitte geben sie unbedingt an, ob sie bereit sind, ihren Beitrag auch = m=FCndlich (20 Minuten einschlie=DFlich Diskussion) vorzustellen. Wir w=FCrden uns freuen, sie in Erlangen begr=FC=DFen zu k=F6nnen. Mit freundlichen Gr=FC=DFen Wolfgang Brandt Dear colleagues, The 22nd Darmst=E4dter Molecular Modelling Workshop takes place from = April 29th to 30th in Erlangen. Please consider that registration and submission of abstract is possible only until April 4th. For further details please = look at: Please send abstracts to me (erlangen*ipb-halle.de ) as Word-document and indicate in your = mail whether you would be prepared to present an oral contribution or only a poster.=20 We would be glad to see you in Erlangen soon (time is running fast, = consider deadline April 4th) With kind regards Wolfgang Brandt --Boundary_(ID_kJsSdPtHMQUTr60kDrpriQ) Content-type: text/html; charset=iso-8859-1 Content-transfer-encoding: quoted-printable 22. Modelling workshop in Erlangen

Liebe = Kollegen,

Der diesj=E4hrige = 22. Darmst=E4dter Molecular Modelling Workshop findet vom 29. bis 30. = April in Erlangen statt. Bitte beachten Sie: Die Registrierung und = das Einreichen von Beitr=E4gen ist nur noch bis 4. April 2008 = m=F6glich.

Bitte informieren = und registrieren sie sich unter:
<http://www.chemie.uni-erlangen.de/ccc/conference/mmws08/index.php&g= t;

Einseitige Abstracts = schicken sie m=F6glichst bald an mich (erlangen*ipb-halle.de <mailto:erlangen*ipb-halle.de>= ;) als Word-Dokument = entsprechend der Richtlinien auf der Web-Seite.

Bitte geben sie = unbedingt an, ob sie bereit sind, ihren Beitrag auch m=FCndlich (20 = Minuten einschlie=DFlich Diskussion) vorzustellen.

Wir w=FCrden uns = freuen, sie in Erlangen begr=FC=DFen zu k=F6nnen.
Mit freundlichen = Gr=FC=DFen


Wolfgang = Brandt


Dear = colleagues,

The 22nd = Darmst=E4dter Molecular Modelling Workshop takes place from April = 29th to 30th in Erlangen. Please consider that = registration and submission of abstract is possible only until April = 4th. For further = details please look at:


<http://www.chemie.uni-erlangen.de/ccc/conference/mmws08/index.php&g= t;

Please send = abstracts to me (erlangen*ipb-halle.de <mailto:erlangen*ipb-halle.de>= ;) as Word-document and = indicate in your mail whether you would be prepared to present an oral = contribution or only a poster.

We would be glad = to see you in Erlangen soon (time is running fast, consider deadline = April 4th)
With kind = regards


Wolfgang = Brandt

= --Boundary_(ID_kJsSdPtHMQUTr60kDrpriQ)-- From owner-chemistry@ccl.net Thu Mar 20 10:09:00 2008 From: "Brandt, Wolfgang wbrandt#%#ipb-halle.de" To: CCL Subject: CCL: 22nd modelling workshop in erlangen germany Message-Id: <-36525-080320085953-23271-gtvYJwapujSrFo5NB0D/7w*o*server.ccl.net> X-Original-From: "Brandt, Wolfgang" Content-class: urn:content-classes:message Content-type: multipart/alternative; boundary="Boundary_(ID_LiOhFPgwKJxo9KGKGCEOYw)" Date: Thu, 20 Mar 2008 13:58:28 +0100 MIME-version: 1.0 Sent to CCL by: "Brandt, Wolfgang" [wbrandt.:.ipb-halle.de] This is a multi-part message in MIME format. --Boundary_(ID_LiOhFPgwKJxo9KGKGCEOYw) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: quoted-printable Dear colleagues, The 22nd Darmst=E4dter Molecular Modelling Workshop takes place from = April 29th to 30th in Erlangen. Please consider that registration and submission of abstract is possible only until April 4th. For further details please = look at: Please send abstracts to me (erlangen _ ipb-halle.de ) as Word-document and indicate in your = mail whether you would be prepared to present an oral contribution or only a poster.=20 We would be glad to see you in Erlangen soon (time is running fast, = consider deadline April 4th) With kind regards Wolfgang Brandt --Boundary_(ID_LiOhFPgwKJxo9KGKGCEOYw) Content-type: text/html; charset=iso-8859-1 Content-transfer-encoding: quoted-printable 22nd modelling workshop in erlangen germany

Dear = colleagues,

The 22nd = Darmst=E4dter Molecular Modelling Workshop takes place from April = 29th to 30th in Erlangen. Please consider that = registration and submission of abstract is possible only until April = 4th. For further details please look = at:

<http://www.chemie.uni-erlangen.de/ccc/conference/mmws08/index.php&g= t;

Please send = abstracts to me (erlangen _ ipb-halle.de <mailto:erlangen _ ipb-halle.de>= ;) as Word-document and = indicate in your mail whether you would be prepared to present an oral = contribution or only a poster.

We would be glad = to see you in Erlangen soon (time is running fast, consider deadline = April 4th)
With kind = regards


Wolfgang = Brandt


= --Boundary_(ID_LiOhFPgwKJxo9KGKGCEOYw)-- From owner-chemistry@ccl.net Thu Mar 20 18:15:00 2008 From: "Sameer Srivastava gaussianlearner+*+gmail.com" To: CCL Subject: CCL: AIM2000 Message-Id: <-36526-080320181301-20795-8uvwtQyoolytcVgiM9JNvQ\a/server.ccl.net> X-Original-From: "Sameer Srivastava" Date: Thu, 20 Mar 2008 18:12:57 -0400 Sent to CCL by: "Sameer Srivastava" [gaussianlearner^-^gmail.com] hi all, i am a new learner of AIM2000 and have two queries: (i)i am trying to use AIM2000 to study electron density in some organic molecules. i want to know how to calculate Total energy density(H). It is given that it is the sum of electronic kinetic energy density(G) and electronic potential energy density(V). But i am not able to find this terms in AIM2000. Only the terms i am getting are Lagrangian kinetic energy, Hamiltonian kinetic energy and virial field function. Has these terms to do something with electronic kinetic energy and potential energy density. (ii) also i want to know how to calculate charge on each atom by AIM2000. waiting for your responses...... sameer srivastava From owner-chemistry@ccl.net Thu Mar 20 19:01:00 2008 From: "David Gallagher gallagher.da-x-gmail.com" To: CCL Subject: CCL: New publication on PM6 method in MOPAC2007 Message-Id: <-36527-080320160825-30457-28LKxnDA+OEom0goIgQ42Q-.-server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_23365109==.ALT" Date: Thu, 20 Mar 2008 12:12:57 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da.:.gmail.com] --=====================_23365109==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed New publication on PM6 method in MOPAC2007 This paper provides a detailed report on the accuracy and applicability of the new PM6 method. PM6 was designed primarily for pharmaceutical and biochemical applications, and represents by far the most comprehensive parameterization of any semiempirical method to date, using reference data from over 9,000 compounds covering 70 elements. It examines both the strengths and weaknesses of PM6 and provides extensive comparisons against experimental and ab initio data. The full article is freely available at: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf Academics can download MOPAC2007 FREE from: http://www.openmopac.net/downloads.html Enjoy! David Gallagher CACheResearch.com --=====================_23365109==.ALT Content-Type: text/html; charset="us-ascii" New publication on PM6 method in MOPAC2007

This paper provides a detailed report on the accuracy and applicability of the new PM6 method.  PM6 was designed primarily for pharmaceutical and biochemical applications, and represents by far the most comprehensive parameterization of any semiempirical method to date, using reference data from over 9,000 compounds covering 70 elements.  It examines both the strengths and weaknesses of PM6 and provides extensive comparisons against experimental and ab initio data.

The full article is freely available at:
http://www.springerlink.com/content/ar33482301010477/fulltext.pdf

Academics can download MOPAC2007 FREE from:
http://www.openmopac.net/downloads.html

Enjoy!
David Gallagher
CACheResearch.com
--=====================_23365109==.ALT-- From owner-chemistry@ccl.net Thu Mar 20 21:05:01 2008 From: "reaz uddin riaasuddin(-)yahoo.com" To: CCL Subject: CCL: Change Stereocenter specifically Message-Id: <-36528-080320201959-14266-O2AbIsL4llDsU18CaH+hRA|server.ccl.net> X-Original-From: "reaz uddin" Date: Thu, 20 Mar 2008 20:19:55 -0400 Sent to CCL by: "reaz uddin" [riaasuddin~~yahoo.com] Hi, I am wondering, if it is possible or not! Actually, I am looking for any program which can specifically change or invert the stereocenter. I have a lot of compounds to work with. All those compounds have more than one stereocenters. I want to invert one stereocenter which is common in all compounds. So, precisely, my problem is to change a carbon's stereocenter from "S" to "R" and need to do this thing for all of compounds in database. I know about sybyl option of invert chirality but its very time consuming. I also know the flipper from openeyes, but as far I understand, it doesn't help in this situation. Does any body have an idea ?? I appreciate for your time. Thanks REAZ Research Scholar Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, (M/C 781) University of Illinois at Chicago 833 S. Wood St. Chicago, IL 60612 Email: ruddin(-)uic.edu, riaasuddin(-)yahoo.com Web: http://medchem.pharm.uic.edu/ From owner-chemistry@ccl.net Thu Mar 20 22:29:00 2008 From: "William F. Coleman wcoleman+/-wellesley.edu" To: CCL Subject: CCL: Change Stereocenter specifically Message-Id: <-36529-080320222719-15936-iNIp5ioffPjwO3lCiVzB6Q!^!server.ccl.net> X-Original-From: "William F. Coleman" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 20 Mar 2008 22:27:04 -0400 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman,+,wellesley.edu] DSVisualizer from Accelrys (http://accelrys.com/) will allow you to invert about any selected stereocenter. The newest version of GaussView also has a very nice tool for doing this. Neither has the ability to batch process so you may still end up doing it by hand - my guess would be less than 30 seconds per molecule once you got going. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 on leave 2007-08 - please contact via email only wcoleman]-[wellesley.edu www.wellesley.edu/Chemistry/colemanw.html Editor, JCE WebWare and JCE Featured Molecules http://www.jce.divched.org/JCEDLib/WebWare/ http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html