From owner-chemistry@ccl.net Wed Mar 2 03:45:01 2016 From: "taki ARDJANI takiaiman---yahoo.fr" To: CCL Subject: CCL: How Can I a classify a series of antioxidant compounds ? Message-Id: <-52089-160302034306-27086-wsnC1oRmKSkmT5b0vLTfnQ ~~ server.ccl.net> X-Original-From: "taki ARDJANI" Date: Wed, 2 Mar 2016 03:43:05 -0500 Sent to CCL by: "taki ARDJANI" [takiaiman{}yahoo.fr] We have a series of antioxidant compounds which follow the SPLET mechanism in solvent media (ethanol, DMSO, and water): -step 1 (single proton loss = PA descriptor) -step 2 (Electron transfer = ETE descriptor) My question is how to classify these compounds to predict the potent antioxidant? a-according to PA descriptor (step 1)? b-according to ETE descriptor (step 2)? c-according to the som PA+ETE ? sincerely T.ARDJANI takiaiman]*[yahoo.fr From owner-chemistry@ccl.net Wed Mar 2 08:12:01 2016 From: "Jan Jensen compchemhighlights(_)gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: February issue Message-Id: <-52090-160302015455-13203-ly6rvBOmHl2qKjw8p1/r/Q-#-server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=001a1142fc3cb43d32052d0b5b58 Date: Wed, 2 Mar 2016 07:54:49 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights|,|gmail.com] --001a1142fc3cb43d32052d0b5b58 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The February issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach, Al=C3=A1n Aspuru-Guzik, and Jan Jensen: > From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes Theory of Graphene Raman Scattering Atropisomerization of 8-Membered Dibenzolactam: Experimental NMR and Theoretical DFT Study Molecular Rift: Virtual Reality for Drug Designers QM/MM Protocol for Direct Molecular Dynamics of Chemical Reactions in Solution: The Water-Accelerated Diels=E2=80=93Alder Reaction Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a1142fc3cb43d32052d0b5b58 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The February issue of=C2=A0Computational Ch= emistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that identifies the most important papers= in computational and theoretical chemistry published in the last 1-2 years= . CCH is not affiliated with any publisher: it is a free resource run by sc= ientists for scientists.=C2=A0You can rea= d more about it here.



From C60 to Infinity: Larg= e-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher = Fullerenes


=



Molecular Rift: Virtual Reality for Drug Designers


<= /div> --001a1142fc3cb43d32052d0b5b58-- From owner-chemistry@ccl.net Wed Mar 2 11:11:01 2016 From: "Geoffrey Hutchison geoffh_-_pitt.edu" To: CCL Subject: CCL: Open Chemistry in Google Summer of Code Message-Id: <-52091-160302110952-19866-jgnTKM7mVTQOKuhovGFE4w!A!server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 2 Mar 2016 11:09:45 -0500 Mime-Version: 1.0 (Mac OS X Mail 9.2 \(3112\)) Sent to CCL by: Geoffrey Hutchison [geoffh.,.pitt.edu] Interested in doing some chemistry programming this summer? Have students that might be interested? Open Chemistry has been accepted into the Google Summer of Code for 2016 - including Open Babel, Avogadro, cclib and 3DMol.js. If you are a student and interested in doing open chemistry software development this summer (or know of someone who is), we're definitely up for good proposal ideas. Take a look at our suggestions or come up with one on your own: https://summerofcode.withgoogle.com/organizations/6290185763422208/ http://wiki.openchemistry.org/GSoC_Ideas_2016 Student proposals can be submitted between March 14th and March 25th. Instructions are at the Summer of Code website. Looking forward to a summer of great science! Cheers, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh,pitt.edu web: http://hutchison.chem.pitt.edu/