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--1748018769-72429644-1370029893=:99621-- From owner-chemistry@ccl.net Fri May 31 17:13:00 2013 From: "Alexander Kos isciencesearch . akosgmbh.de" To: CCL Subject: CCL: iScienceSearch - Popups no longer needed Message-Id: <-48754-130531034011-30891-DQzx0McggNhffU1SgV3iQA^_^server.ccl.net> X-Original-From: "Alexander Kos" Content-Language: de Content-Type: multipart/alternative; boundary="----=_NextPart_000_CB63_01CE5DE2.E82F5050" Date: Fri, 31 May 2013 09:40:37 +0200 MIME-Version: 1.0 Sent to CCL by: "Alexander Kos" [isciencesearch^^^akosgmbh.de] This is a multipart message in MIME format. ------=_NextPart_000_CB63_01CE5DE2.E82F5050 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit iScienceSearch now works also in case you have pop-up blocker activated in your browser. Query and result page are now in one window with tabbed forms. It is easy to track the different result pages, and we made it easier to filter the results by keywords. Try a search by a chemical name in iScienceSearch ( http://isciencesearch.com/iss/default.aspx). For the beginning use the free version. You will see that we generate in the background other synonyms, the chemical structure and often the CAS Registry Number. With all these we do in the background the search over the Internet. You can get in this way a very complete overview. You also can restrict your search in the beginning. If you need to find suppliers for a compound, we offer you to search only in these sources that have supplier information. Similar, if you search for biological activities or material safety data sheets (MSDS) choose the appropriate profile. Or, search over all databases and filter your results using keywords (e.g. tick prices after a search using the "Supplier" profile to only see links where you potentially can find prices for the compound). Explore the buttons Proteax (completely free), PASS Activity prediction, and ChemAxon Chemicalize. With best regards, AKos GmbH Our latest newsletter you will find here: http://www.akosgmbh.de/Newsletter/index.html. Please send an email to subscribe[*]akosgmbh.de if you want to receive future emails, or send an email to unsubscribe[*]akosgmbh.de if you want to be removed from the mailing list. AKos Consulting & Solutions Deutschland GmbH (AKos GmbH) Dr. Alexander Kos Austr. 26 D-79585 Steinen Germany Phone: +49 7627 970068 Fax: +49 7627 970067 Mobile +49 171 526 9392 Skype: akosgmbh E-mail: software[*]akosgmbh.de Homepage: www.akosgmbh.de Registered at Amtsgericht Freiburg HRB 700872, Ust-ID DE253131617, General Manager: Greta Auf der Maur, Alexander Kos Authorized agent for several software companies. Can you search Google by chemical structure? iScienceSearch can - The Internet Search Engine for Chemists! - ( http://isciencesearch.com/iss/default.aspx) ------=_NextPart_000_CB63_01CE5DE2.E82F5050 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

iScienceSearch now works also in case you have = pop-up blocker activated in your browser.

Query = and result page are now in one window with tabbed forms. It is easy to = track the different result pages, and we made it easier to filter the = results by keywords.

Try a = search by a chemical name in iScienceSearch (http://isciencesearch.com/iss/defaul= t.aspx). For the beginning use the free = version. You will see that we generate in the background other synonyms, = the chemical structure and often the CAS Registry Number. With all these = we do in the background the search over the = Internet.

You can = get in this way a very complete overview. You also can restrict your = search in the beginning. If you need to find suppliers for a compound, = we offer you to search only in these sources that have supplier = information. Similar, if you search for biological activities or = material safety data sheets (MSDS) choose the appropriate profile.

Or, search over all databases and = filter your results using keywords (e.g. tick prices after a = search using the “Supplier” profile to = only see links where you potentially can find prices for the compound). =

Explore = the buttons Proteax (completely free), PASS Activity prediction, and = ChemAxon Chemicalize.

With = best regards,

AKos GmbH

Our = latest newsletter you will find here: http://www.akosgmbh.de/Newsletter/in= dex.html.

Please = send an email to subscribe[*]akosgmbh.de if you want to receive future = emails, or send an email to unsubscribe[*]akosgmbh.de if you want to be removed from the = mailing list.

AKos Consulting & Solutions = Deutschland GmbH

(AKos = GmbH)

Dr. Alexander = Kos

Austr. 26

D-79585 = Steinen

Germany

Phone: = +49 7627 970068

Fax: +49 7627 970067 =

Mobile +49 171 526 = 9392

Skype: = akosgmbh

E-mail: software[*]akosgmbh.de

Homepage: www.akosgmbh.de

Registered at Amtsgericht = Freiburg HRB 700872, Ust-ID DE253131617, General Manager: Greta Auf der = Maur, Alexander Kos

Authorized agent for several = software companies.

Can you = search Google by chemical structure? iScienceSearch can - The = Internet Search Engine for Chemists! – (http://isciencesearch.com/iss/defaul= t.aspx)

------=_NextPart_000_CB63_01CE5DE2.E82F5050-- From owner-chemistry@ccl.net Fri May 31 17:48:00 2013 From: "Christian Lemmen clemmen++biosolveit.de" To: CCL Subject: CCL: SMARTSeditor a free software tool for visually guided SMARTS definitio Message-Id: <-48755-130531072457-28706-NDaxASCS/q4W9rW4NM6U1Q(-)server.ccl.net> X-Original-From: "Christian Lemmen" Date: Fri, 31 May 2013 07:24:56 -0400 Sent to CCL by: "Christian Lemmen" [clemmen^-^biosolveit.de] SMARTSeditor is a new way to generate and visualize SMARTSpattern developed by our academic partners at the Center for Bioinformatics (ZBH) Hamburg. Download one package for all platforms (Linux, Windows and MacOS) here: http://www.biosolveit.de/SmartsTools/ You find more details about SMARTSeditor in the original publication: K. Schomburg, L. Wetzer, M. Rarey, Interactive Design of generic chemical patterns, Drug Discov Today (2013) (http://dx.doi.org/10.1016/j.drudis.2013.02.001) For a jump-start we encourage you to watch the tutorial movie, which is also included in the package. Please help us improving the software. Your feedback is much appreciated. Enjoy, BioSolveIT - the team builders PS Note: SMARTSeditor expires December 31th 2013. No support is granted any warranty or liability is hereby expressly excluded. You use SMARTS tools at your own risk! From owner-chemistry@ccl.net Fri May 31 18:23:00 2013 From: "Fedor Goumans goumans . scm.com" To: CCL Subject: CCL: How to analyse Esigma,Epi, Eprep-ADF fragment analysis Message-Id: <-48756-130531145830-11254-f6WcaPLO2RjTCVk75uP2Vg,,server.ccl.net> X-Original-From: Fedor Goumans Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 31 May 2013 20:58:23 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans(-)scm.com] Dear Radhika, As Marc explained: 1. E_prep is the difference between the relaxed fragments and the geometry in the complex 2. the orbital term in the interaction energy is decomposed according to the irreps of your molecule. If your NHC-metal complex has a plane of symmetry which coincides with the ring, the symmetric orbital term (A1, A', ... ) contains your sigma-donation and the anti-symmetric (e.g. B1, A", ...) one will contain your pi-back donation term. The ETS-NOCV method Marc recommended allows one to look at all specific orbital interaction terms between the fragments. As such, symmetry is not a per-requisite to separate pi and sigma interactions. Let us know at support(_)scm.com if you have any further questions. With kind regards, Fedor On 5/30/2013 9:52 AM, Radhika Narayanan nair radhika.narayanan.n^gmail.com wrote: > Sent to CCL by: "Radhika Narayanan nair" [radhika.narayanan.n|,|gmail.com] > Dear all, > I am dealing with metal N-heterocyclic carbene complexes.I have problem with analyzing Esigma,Epi, Eprep from ADF fragment results.Can you please suggest me how to analyze these values from the output file. > Thanks in advance. > Sincerely, > Radhika.N> > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans(_)scm.com http://www.scm.com From owner-chemistry@ccl.net Fri May 31 18:58:00 2013 From: "Devang Sachdev dsachdev%nvidia.com" To: CCL Subject: CCL: HIV structure cracked using GPU-based simulations Message-Id: <-48757-130531161515-11487-5vBbgeakeRbjvL0rj+mtcA ~ server.ccl.net> X-Original-From: "Devang Sachdev" Date: Fri, 31 May 2013 16:15:02 -0400 Sent to CCL by: "Devang Sachdev" [dsachdev-*-nvidia.com] With role of simulations constantly questioned, by decoding the HIV capsid structure using NAMD on GPUs, researchers from UIUC have once again proven their value in making groundbreaking discoveries. Congratulations to Juan R. Perilla and Klaus Shulten on the Nature Journal cover story and this remarkable achievement for computational chemistry community. Here is a link to the story in case you missed it on your news feed. http://goo.gl/d5eUh Thanks Devang Sachdev www.linkedin.com/in/devangsachdev/ From owner-chemistry@ccl.net Fri May 31 19:32:00 2013 From: "Marcel Swart marcel.swart|a|icrea.cat" To: CCL Subject: CCL: #DFT2013 popularity poll Message-Id: <-48758-130531180410-7673-AiL5+4Mn3NxlFEIvxetlcA||server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_8CA47EEF-DA16-4B73-AA7F-ED76ABF0423A" Date: Sat, 1 Jun 2013 00:03:57 +0200 Mime-Version: 1.0 (Mac OS X Mail 6.3 \(1503\)) Sent to CCL by: Marcel Swart [marcel.swart++icrea.cat] --Apple-Mail=_8CA47EEF-DA16-4B73-AA7F-ED76ABF0423A Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Dear all, it is time for the annual online popularity poll for density = functionals, the 2013 edition. http://goo.gl/4bjXA This popularity poll is based on an idea by Miquel Duran after a seminar = given by Matthias Bickelhaupt (see = http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 = density functionals are given in the Primera Divisi=F3, 20 in the Segona = Divisi=F3 with 10 reserve places available (in Segona Divisi=F3) for = additional suggestions (mail these to marcel.swart (at) udg.edu). The = functionals are ordered alphabetically (except for the reserve places = that are ordered chronologically).Please indicate for both the Primera = Divisi=F3 and the Segona Divisi=F3 what you think of current density = functionals.=20 The poll will be open until Oct. 1 2013, after which the ranking of = density functionals for the year 2013 will be made. Marcel Swart Matthias Bickelhaupt Miquel Duran =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart^icrea.cat marcel.swart^udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart^icrea.cat marcel.swart^udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_8CA47EEF-DA16-4B73-AA7F-ED76ABF0423A Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Dear = all,

it is time for the annual online popularity poll for density = functionals, the 2013 edition.

http://goo.gl/4bjXA

<= div>This popularity poll is based on an idea by Miquel Duran after a = seminar given by Matthias Bickelhaupt (see http://www.marcel= swart.eu/dft-poll/newsitem.pdf). By choice only 20 density = functionals are given in the Primera Divisi=F3, 20 in the Segona Divisi=F3= with 10 reserve places available (in Segona Divisi=F3) for additional = suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered = alphabetically (except for the reserve places that are ordered = chronologically).Please indicate for both the Primera Divisi=F3 and the = Segona Divisi=F3 what you think of current density = functionals.

The poll will be open until Oct. 1 2013, after = which the ranking of density functionals for the year 2013 will be = made.

Marcel Swart
Matthias Bickelhaupt
Miquel = Duran