From owner-chemistry@ccl.net Mon Jul 2 09:28:00 2012 From: "Jan Jensen jhjensen ~~ chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: June isse Message-Id: <-47160-120702055122-19448-IH+vapOhCu6OTPSzpaz0Xg||server.ccl.net> X-Original-From: "Jan Jensen" Date: Mon, 2 Jul 2012 05:51:20 -0400 Sent to CCL by: "Jan Jensen" [jhjensen*chem.ku.dk] The June issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2012_06_01_archive.html CCH is an overlay journal that 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. Table of content for this issue features contributions from CCH editors Steven Bachrach, Grant Hill, and Jan Jensen: Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding Site Hydration http://www.compchemhighlights.org/2012/06/accurate-predictions-of-nonpolar.html Tunnelling control of chemical reactions the organic chemist's perspective http://www.compchemhighlights.org/2012/06/tunnelling-control-of-chemical.html Accurate ab Initio Spin Densities http://www.compchemhighlights.org/2012/06/accurate-ab-initio-spin-densities.html Jailbreaking Benzene Dimers http://www.compchemhighlights.org/2012/06/jailbreaking-benzene-dimers.html Interpreting Protein Structural Dynamics from NMR Chemical Shifts http://www.compchemhighlights.org/2012/06/interpreting-protein-structural.html Interested in more? There are many ways to subscribe to CCH updates. From owner-chemistry@ccl.net Mon Jul 2 14:02:01 2012 From: "Jesse Gordon jesse.gordon^dotmatics.com" To: CCL Subject: CCL: SAR Mining: Data Visualization and Analysis with Dotmatics' Vortex Message-Id: <-47161-120629153619-22744-/sJF2B0kYRkqBwnBe+4mmQ,,server.ccl.net> X-Original-From: Jesse Gordon Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Fri, 29 Jun 2012 15:36:09 -0400 MIME-Version: 1.0 Sent to CCL by: Jesse Gordon [jesse.gordon[*]dotmatics.com] Please sign up for our upcoming webinar on "SAR Data Mining" using Vortex. Dotmatics’ Vortex provides scientists with sophisticated, chemically-aware visualization, data analysis and reporting tools. This webinar demonstrates how scientists can use Vortex for "SAR Mining", focusing on three techniques: * R-Group analysis (organizing physiochemical data by automatically extracted R-groups from a specified skeleton) * Murcko scaffold analysis (extracting and comparing rings and connectors) * K-Means Clustering: Assign fingerprints by atom or fragment characteristiics, for both Tanimoto and Rogers-Tanimoto similarity, then cluster by distance from chemical centroids. Vortex is compatible with both windows and Mac OS and is fully integrated with the rest of the Dotmatics suite. Ideal for scientific business intelligence analyses, we will show how Vortex enables faster, more accurate conclusions based on large amounts of data. 6AM PT / 9AM ET / 2PM BST / 3PM CET Register Here: https://www2.gotomeeting.com/register/805329386 10AM PT / 1PM ET / 6PM BST / 7PM CET Register Here: https://www2.gotomeeting.com/register/347460442 For other webinars in this series: http://www.dotmatics.com/webinars/ -- Disclaimer: This electronic mail and its attachments are intended solely for the person(s) to whom they are addressed and contain information which is confidential or otherwise protected from disclosure, except for the purpose for which they are intended. Dissemination, distribution, or reproduction by anyone other than the intended recipients is prohibited and may be illegal. If you are not an intended recipient, please immediately inform the sender and return the electronic mail and its attachments and destroy any copies which may be in your possession. Dotmatics Limited screens electronic mails for viruses but does not warrant that this electronic mail is free of any viruses. Dotmatics Limited accepts no liability for any damage caused by any virus transmitted by this electronic mail. Dotmatics Limited is registered in England & Wales No. 5614524 with offices at The Old Monastery, Windhill, Bishops Stortford, Herts, CM23 2ND, UK. From owner-chemistry@ccl.net Mon Jul 2 14:37:01 2012 From: "Jesse Gordon jesse.gordon[a]dotmatics.com" To: CCL Subject: CCL: SAR Mining: Webinar on Data Visualization and Analysis with Vortex Message-Id: <-47162-120629154519-8639-643ytHOW4tC3a6kk8RD7ag]=[server.ccl.net> X-Original-From: "Jesse Gordon" Date: Fri, 29 Jun 2012 15:45:15 -0400 Sent to CCL by: "Jesse Gordon" [jesse.gordon^^dotmatics.com] Please sign up for our upcoming webinar on "SAR Data Mining" using Vortex. Dotmatics Vortex provides scientists with sophisticated, chemically-aware visualization, data analysis and reporting tools. This webinar demonstrates how scientists can use Vortex for "SAR Mining", focusing on three techniques: * R-Group analysis (organizing physiochemical data by automatically extracted R-groups from a specified skeleton) * Murcko scaffold analysis (extracting and comparing rings and connectors) * K-Means Clustering: Assign fingerprints by atom or fragment characteristiics, for both Tanimoto and Rogers-Tanimoto similarity, then cluster by distance from chemical centroids. Vortex is compatible with both windows and Mac OS and is fully integrated with the rest of the Dotmatics suite. Ideal for scientific business intelligence analyses, we will show how Vortex enables faster, more accurate conclusions based on large amounts of data. 6AM PT / 9AM ET / 2PM BST / 3PM CET Register Here: https://www2.gotomeeting.com/register/805329386 10AM PT / 1PM ET / 6PM BST / 7PM CET Register Here: https://www2.gotomeeting.com/register/347460442 For other webinars in this series: http://www.dotmatics.com/webinars/ From owner-chemistry@ccl.net Mon Jul 2 15:12:01 2012 From: "Y. Yuan echemistry/./yahoo.com" To: CCL Subject: CCL: Chrawler SE 2.0 Release Message-Id: <-47163-120702082456-26776-wKUB9Wm7NfEg8MHTN7gtYw{:}server.ccl.net> X-Original-From: "Y. Yuan" Content-Type: multipart/alternative; boundary="-3126525-1210348381-1341231890=:40977" Date: Mon, 2 Jul 2012 05:24:50 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Y. 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Chrawler=E2=84=A2 ( http://www.chrawler.com/<= span class=3D"yui_3_2_0_20_1341231735467123" style=3D"font-size: 12pt; ">&n= bsp;) is a federated chemical structure search solution=0Afor enterprises, = which enables users to do one-stop search cross all data=0Asources, includi= ng files on network drives, SharePoint database, Emails, ELN,=0Aand other d= atabases (Oracle, SQL Server etc.)
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Chrawler=E2= =84=A2 SE 2.0.0 major release includes following=0Aimprovements and changes= :
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---3126525-1210348381-1341231890=:40977-- From owner-chemistry@ccl.net Mon Jul 2 20:44:00 2012 From: "Devang Sachdev dsachdev%nvidia.com" To: CCL Subject: CCL: How to run computational chemistry applications 5x faster Message-Id: <-47164-120702195256-23426-pwHVnsQ1wdUfLvs+wm89Fg_+_server.ccl.net> X-Original-From: "Devang Sachdev" Date: Mon, 2 Jul 2012 19:52:55 -0400 Sent to CCL by: "Devang Sachdev" [dsachdev]~[nvidia.com] Hi, NVIDIA invites you to take a free and exclusive test drive to experience running your computational chemistry applications 5x faster with GPUs. The test drive is hosted on a remote cluster loaded with the latest GPU-accelerated applications so you dont need setup any hardware or software. Simply log on and run your application as usual, no GPU programming expertise required. Try it now and see how you can reduce simulation time from days to hours. Try any of the following GPU accelerated applications: AMBER NAMD LAMMPS TeraChem Quantum Espresso Coming Soon GROMACS Coming Soon Or try your self-developed code. Sign up today: www.nvidia.com/GPUTestDrive Devang Sachdev Sr. Product Manager, GPU Computing, NVIDIA {}DevangSachdev