From owner-chemistry@ccl.net Tue Jul 25 05:10:01 2017 From: "Goedele Roos groos^-^vub.ac.be" To: CCL Subject: CCL: activation strain model Message-Id: <-52908-170725050640-417-2Dl11AQ/lyEYXkqNmplTlA : server.ccl.net> X-Original-From: Goedele Roos Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1" Date: Tue, 25 Jul 2017 11:06:32 +0200 MIME-Version: 1.0 Sent to CCL by: Goedele Roos [groos(_)vub.ac.be] E act = Estrain + Eint or else: E act = E (TS) -E (RS) RS= reactant state (reactant complex or separate reactants if no comples is formed) TS=transition state E int in the TS is easily calculated as: E(TS) -E (molecule1 in TS) - E (molecule2 in TS) (I assume a 2 molecular reaction) now, if you substract: E act - E int you obtain the Estrain else,if you work out the equations Estrain is also= E (molec1 in TS) + E (molecule2 in TS) - E (RS) Hope this helps Goedele >As described in activation strain model the activation energy for a >particular reaction is combination of strain energy and interaction energy. >I want to know the procedure to calculate strain energy from IRC profile. > >With regards >Navjot kaur >JRF > > _____________________________ Goedele Roos, PhD Structure et Fonction des Membranes Biologiques http://sfmb.ulb.ac.be/ Université Libre de Bruxelles, Building BC, room 1C4103 Bld du Triomphe B-1050 Bruxelles Belgium Phone : 32-2-650 2049 Fax : 32-2-650 5382 E-mail: groos. : .vub.ac.be From owner-chemistry@ccl.net Tue Jul 25 21:36:01 2017 From: "Yaoqi Zhou yaoqi.zhou|griffith.edu.au" To: CCL Subject: CCL: Fast searching of articles related to your PubMed indexed paper Message-Id: <-52909-170725191034-11549-ll8b5Fz/qSHWSV0uwO2qEg,+,server.ccl.net> X-Original-From: "Yaoqi Zhou" Date: Tue, 25 Jul 2017 19:10:32 -0400 Sent to CCL by: "Yaoqi Zhou" [yaoqi.zhou{=}griffith.edu.au] Are you spending too much time searching the literature to prepare your grant proposals, manuscripts and keeping track of research happening in your field? We have built a literature-based search engine (http://pubmed.ict.griffith.edu.au/) which is powered by a combination of state-of-the-art methods to locate relevant PubMed articles to your published papers within a few seconds. While providing you the ability to locate relevant articles, we are seeking your feedback regarding the performance of these algorithms. By annotating recommended articles as relevant, somewhat relevant, or irrelevant, you are participating in a community-wide effort of establishing a gold-standard benchmark for relevant literature search. The accuracy of this benchmark is ensured by your domain knowledge and experience as your judgements will be based in the context of your own article. With your expertise, the entire process will take only a few minutes to complete (1 paper, 6 recommendations). Upon completion, this community-wide dataset will be available to freely download and redistribute, encouraging development of next-generation literature searching and retrieval methodologies, something we all desperately need. Due to current data availability, this relevant-paper search is limited to papers indexed by PubMed between January 1, 2007 to December 31, 2016 (the end of last year). Click http://pubmed.ict.griffith.edu.au/ to start. As this is a product in development, any constructive comments and suggestions will be truly appreciated. If you like this idea of community-wide benchmark for literature recommendation, please forward this email to your colleagues in the scientific community. Here are some of initial feedbacks. The process was certainly fast!, Although the articles found in the search were not necessarily exactly relevant, many are articles that I don't think I would have come across easily with a traditional search, Very nice work. I think there can be a longer list (limited to 30 currently). Works quite well for protein design and GWAS area. I even found a good review that I missed before Thank you very much for this very useful search engine. I found many papers in my field. I am surprised that google didnt provide me those papers. The speed of search engine is very fast; the results are very relevant and more accurate(compared to "pubmed.com"); the results also include some papers ignored by me, which is helpful. Being a lazy student I found this is the easiest and perhaps best way to explore the literature related to the my work. I found more paper using this search engine as compared to traditional one. Thank you. Works quite well for protein design and GWAS area. I even found a good review that I missed before" Support the website development by annotating your papers. Thank you! Yaoqi Professor Yaoqi Zhou | ResearchLeader Institute for Glycomics Griffith University| Gold Coast campus | QLD 4222 |Institute for Glycomics (G24) Room 2.10 T +61 7 5552 8228 | F +61 7 5552 9040 | emailyaoqi.zhou|griffith.edu.au http://sparks-lab.org(Group webpage) http://griffith.edu.au/institute-glycomics(Institute Webpage)