Archive for May, 2017
Monday, May 29th, 2017
Derek Lowe highlights a recent article[1] postulating CH⋅⋅⋅π interactions in proteins. Here I report a quick check using the small molecule crystal structure database (CSD).
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References
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F.A. Perras, D. Marion, J. Boisbouvier, D.L. Bryce, and M.J. Plevin, "Observation of CH⋅⋅⋅π Interactions between Methyl and Carbonyl Groups in Proteins", Angewandte Chemie International Edition, vol. 56, pp. 7564-7567, 2017. http://dx.doi.org/10.1002/anie.201702626
Tags:Company: CL ENGENHARIA, Derek, Derek Lowe, Lowe, search query
Posted in crystal_structure_mining | 2 Comments »
Monday, May 29th, 2017
As the Internet and its Web-components age, so early pages start to decay as technology moves on. A few posts ago, I talked about the maintenance of a relatively simple page first hosted some 21 years ago. In my notes on the curation, I wrote the phrase “Less successful was the attempt to include buttons which could be used to annotate the structures with highlights. These buttons no longer work and will have to be entirely replaced in the future at some stage.” Well, that time has now come, for a rather more crucial page associated with a journal article published more recently in 2009.[1]
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References
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H.S. Rzepa, "Wormholes in chemical space connecting torus knot and torus link π-electron density topologies", Phys. Chem. Chem. Phys., vol. 11, pp. 1340-1345, 2009. http://dx.doi.org/10.1039/b810301a
Tags:Applet, Chemical IT, compression algorithm, computing, Cross-platform software, HTML, HTML element, Internet Journal, Java, Java applet, Java platform, jmol, Markup languages, Open formats, publishers site, publishers systems, technology moves, Technology/Internet, the Internet Journal, Web browser, web technologies, Web-components age, XML, XSLT
Posted in Uncategorised | 8 Comments »
Thursday, May 25th, 2017
It is a sign of the times that one travels to a conference well-connected. By which I mean email is on a constant drip-feed, with venue organisers ensuring each delegate receives their WiFi password even before their room key. So whilst I was at a conference espousing the benefits of open science, a nice example of open collaboration was initiated as a result of a received email.‡
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Tags:animation, Chemical IT, chemical reactions, City: Cupertino, Company: Cupertino Elec, Company: Firefox Communic, Computer Hardware - NEC, computing, detective, Digital media, Drip, Electronic documents, Electronic publishing, Email, HTML, Imperial College, Linux, operating system, Password, Person Location, Steven Kirk, Technology/Internet, XML
Posted in Uncategorised | No Comments »
Tuesday, May 23rd, 2017
This is taking place in the idyllic surroundings of the Niederwald forest, Rüdesheim, Germany. Here I highlight only aspects of the first three talks.
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Tags:article processing charges, Bad Kreuznach, Chemical IT, chemical shift, chemical terms, City: Rüdesheim, Country: Germany, Hesse, Hesse-Nassau, Ian Bruno, Jeremy Frey, Klaus Tochtermann, Leah McEwen, Martin Hicks, metadata tools, Niederwald, Niederwalddenkmal, Quotation, Rüdesheim, Rüdesheim am Rhein, Rüdesheim an der Nahe, Rheingau-Taunus-Kreis, Rhine, Richard Kidd, spectroscopy, States of Germany, Stuart Chalk, Technology/Internet
Posted in Uncategorised | 1 Comment »
Saturday, May 6th, 2017
Mention carbon dioxide (CO2) to most chemists and its properties as a metal ligand are not the first aspect that springs to mind. Here thought I might take a look at how it might act as such.
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Tags:Carbon, Carbon Capture & Storage, carbon dioxide, chemical bonding, Chemistry, Environment, Ligand, ligand-metal coordination, metal, metal ligand, Propellants, Search queries, search query, short metal-centroid distance
Posted in crystal_structure_mining | 2 Comments »