From owner-chemistry@ccl.net Thu Apr 19 08:37:00 2018 From: "David A Case david.case[-]rutgers.edu" To: CCL Subject: CCL: Announcement: release of Amber18 and AmberTools18 Message-Id: <-53240-180418100942-2730-LJgLj/7dwXr1ZdmbYo8ROw\a/server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 18 Apr 2018 10:09:31 -0400 MIME-Version: 1.0 Sent to CCL by: David A Case [david.case[a]rutgers.edu] On behalf of many developers (see http://ambermd.org/contributors.html) I am pleased to announce the release of AmberTools18 and Amber18. This suite of programs facilitates the setup, running and analysis of molecular dynamics simulations of biomolecules. For information about new features, downloading and installation, please visit http://ambermd.org. Thanks to everyone who helped make this possible. ....dave case From owner-chemistry@ccl.net Thu Apr 19 12:06:00 2018 From: "German Ignacio Sastre Navarro gsastre^_^itq.upv.es" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53241-180419025721-16720-bRa13YRNoFYiHHayvgac7Q[*]server.ccl.net> X-Original-From: German Ignacio Sastre Navarro Content-Disposition: inline Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Thu, 19 Apr 2018 08:57:09 +0200 MIME-Version: 1.0 Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es] Dear all, What is considered to be the founding (calculation/group/person) of computational chemistry? Have we already celebrated 100 years? Thanks Best regards German ---------------------------------------------------------------------- German Sastre http://www.upv.es/~gsastre Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre||itq.upv.es Universidad Politecnica de Valencia Phone: +34-96-387-9445 Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809 ---------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Apr 19 12:41:00 2018 From: "Thomas Exner thomas.exner * douglasconnect.com" To: CCL Subject: CCL: eCheminfo Milano bursary and early-bird deadline approaching soon Message-Id: <-53242-180419064749-11907-N1adOxsxPyZ3gu2WXNUMbA .. server.ccl.net> X-Original-From: "Thomas Exner" Date: Thu, 19 Apr 2018 06:47:47 -0400 Sent to CCL by: "Thomas Exner" [thomas.exner=douglasconnect.com] eCheminfo Milano Training and Innovation Course in Drug Design 2018, bursary and early-bird deadline approaching soon! This is a short reminder that the deadlines for bursary-award applications and early-bird rates for the eCheminfo Training and Innovation Course in Drug Design, Department of Pharmaceutical Sciences, University of Milano, Mon, 16 Jul. to Fri, 20 Jul. 2018, are ending on 30 April. We are also happy to announce that the final program is available now at http://www.echeminfo.com/events/echeminfo-euro-2018 This year we feature exciting key-note talks from industry and academia: Rosella Ombrato, Angelini: Novel Approaches to Drug Design and Development: Case Studies in Molecular Structure, Computation, Ligand-Receptor Interaction and Modelling Roman Affentranger, Roche: Digitalization in Pharmaceutical Research Stefano Moro, University of Padova: Recent Computational Trends in Exploring G Protein-Coupled Receptor (GPCR) Ligand Recognition Pathways And just to remind you on our special setup of the workshop: Use the bring your own problems option to directly apply your newly acquired knowledge to your own research, and profit from specific advice by the experts and other participants and contribute to innovative approaches for all case studies. You can also present a poster of your work to give the other attendees an overview of your work and foster discussions within the groups. For further information and questions on these and other eChemInfo workshops, please visit http://www.echeminfo.com/events or contact us. Alessandro Contini, University of Milano (alessandro.contini\a/unimi.it) Thomas Exner, Douglas Connect (thomas.exner\a/uni-konstanz.de) From owner-chemistry@ccl.net Thu Apr 19 18:11:01 2018 From: "Boyd, Donald B. dboyd{=}iupui.edu" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53243-180419151058-20523-7VSTKgdC2g6KL4MWrsKZ4A.@.server.ccl.net> X-Original-From: "Boyd, Donald B." Content-ID: <8E307B6A83429741919D0B628D4CC081.@.exchange.iu.edu> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 19 Apr 2018 19:10:48 +0000 MIME-Version: 1.0 Sent to CCL by: "Boyd, Donald B." [dboyd**iupui.edu] Many computational chemists consider the founding of the field to be the launch of the Journal of Computational Chemistry in 1980 by Professor Norman Lou Allinger, Editor. He first presented his idea of the need for a new journal to the American Chemical Society. The bureaucrats there were not interested. So, Professor Allinger shopped his proposal to the publisher John Wiley & Sons. They could see the wisdom and foresightedness of his idea and made it a reality with Dr. Allinger as Editor. Twenty-five years later the ACS bureaucrats finally woke up and launched the Journal of Chemical Theory and Computation (JCTC) and the Journal of Chemical Information and Modeling (JCIM) in 2005 with Professor William Jorgensen as Editor in Chief. Prior to Allinger in 1980, people working in the field were generally considered to be theoretical chemists. Donald B. Boyd, Ph.D. Research Professor of Chemistry Department of Chemistry and Chemical Biology Indiana University-Purdue University Indianapolis Indianapolis, Indiana 46202-3274, U.S.A. Website http://chem.iupui.edu/people/donald-b-boyd Founder, American Chemical Society's annual symposium on Emerging Technologies in Computational Chemistry Cofounder, Reviews in Computational Chemistry, http://chem.iupui.edu/rcc/rcc.html Cofounder, Gordon Research Conference on Computational Chemistry, http://chem.iupui.edu/rcc/grccc.html > On Apr 19, 2018, at 2:57 AM, German Ignacio Sastre Navarro gsastre^_^itq.upv.es wrote: > Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es] > Dear all, > What is considered to be the founding (calculation/group/person) > of computational chemistry? > Have we already celebrated 100 years? > Thanks > Best regards > German > ---------------------------------------------------------------------- > German Sastre http://www.upv.es/~gsastre > Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es > Universidad Politecnica de Valencia Phone: +34-96-387-9445 > Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809 > ---------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Apr 19 22:56:00 2018 From: "Alexandre Hocquet alexandre.hocquet=-=univ-lorraine.fr" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53244-180419224448-23669-1jdPVFlSwCUdKghPopYpFA(-)server.ccl.net> X-Original-From: Alexandre Hocquet Content-Language: en-CA Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Fri, 20 Apr 2018 04:44:37 +0200 MIME-Version: 1.0 Sent to CCL by: Alexandre Hocquet [alexandre.hocquet{}univ-lorraine.fr] On 19/04/2018 21:10, Boyd, Donald B. dboyd{=}iupui.edu wrote: > > Sent to CCL by: "Boyd, Donald B." [dboyd**iupui.edu] > the founding of the field I'd also recommend the paper by Bolcer and Hermann in one of Don Boyd's (and Lipkowitz) Review in Comput Chem volume for a synthetic account of "how it all began" https://onlinelibrary.wiley.com/doi/10.1002/9780470125823.ch1 -- *********************************************** Alexandre Hocquet Université de Lorraine & Archives Henri Poincaré Alexandre.Hocquet[a]univ-lorraine.fr http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-hocquet [a]osvaldopiazzoll *********************************************** From owner-chemistry@ccl.net Thu Apr 19 23:31:00 2018 From: "m.dominic.ryan^^gmail.com" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53245-180419212516-11672-ilekpjMYC5GwkMMh2sE3RA]|[server.ccl.net> X-Original-From: Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 19 Apr 2018 21:25:05 -0400 MIME-Version: 1.0 Sent to CCL by: [m.dominic.ryan#gmail.com] Hello Don, I am a lurker from the early days of QCPE, it takes a lot to motivate me these days to write something for this list. I appreciate the importance of the creation of JCC and no one would argue with Lou Allinger's pivotal importance to the field. But, I would not assign a foundation of the field to him. Minimally I think of Frank Westheimer as foundational in a modern sense since in the 40s he was modeling the barrier to rotation of ortho-substituted biphenyls by using a mechanics formalism not that different from what Allinger ended up using, I think a simple 10-12 type function. And yet, it successfully described those experiments. There were even earlier formalisms that I think of as the true beginning. In the 1020s papers from Shell Oil described building steel ball and spring models to reflect different bonding concepts and then attached an oscillator of variable frequency. They scanned that with a strobe to look for standing waves and correlated that with IR spectra. I cannot find the reference anymore, I think it was a JCP flavor, but to me, that was the start of the field. I used this example in a grad course I taught at Cornell in the late 80s. Dominic Ryan -----Original Message----- > From: owner-chemistry+m.dominic.ryan==gmail.com.:.ccl.net On Behalf Of Boyd, Donald B. dboyd{=}iupui.edu Sent: Thursday, April 19, 2018 3:11 PM To: Ryan, M Dominic Subject: CCL: 100 years of computational chemistry? Sent to CCL by: "Boyd, Donald B." [dboyd**iupui.edu] Many computational chemists consider the founding of the field to be the launch of the Journal of Computational Chemistry in 1980 by Professor Norman Lou Allinger, Editor. He first presented his idea of the need for a new journal to the American Chemical Society. The bureaucrats there were not interested. So, Professor Allinger shopped his proposal to the publisher John Wiley & Sons. They could see the wisdom and foresightedness of his idea and made it a reality with Dr. Allinger as Editor. Twenty-five years later the ACS bureaucrats finally woke up and launched the Journal of Chemical Theory and Computation (JCTC) and the Journal of Chemical Information and Modeling (JCIM) in 2005 with Professor William Jorgensen as Editor in Chief. Prior to Allinger in 1980, people working in the field were generally considered to be theoretical chemists. Donald B. Boyd, Ph.D. Research Professor of Chemistry Department of Chemistry and Chemical Biology Indiana University-Purdue University Indianapolis Indianapolis, Indiana 46202-3274, U.S.A. Website http://chem.iupui.edu/people/donald-b-boyd Founder, American Chemical Society's annual symposium on Emerging Technologies in Computational Chemistry Cofounder, Reviews in Computational Chemistry, http://chem.iupui.edu/rcc/rcc.html Cofounder, Gordon Research Conference on Computational Chemistry, http://chem.iupui.edu/rcc/grccc.html > On Apr 19, 2018, at 2:57 AM, German Ignacio Sastre Navarro gsastre^_^itq.upv.es wrote: > Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es] > Dear all, What is considered to be the founding > (calculation/group/person) of computational chemistry? > Have we already celebrated 100 years? > Thanks > Best regards > German > ---------------------------------------------------------------------- > German Sastre http://www.upv.es/~gsastre > Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es > Universidad Politecnica de Valencia Phone: +34-96-387-9445 > Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809 > ----------------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt