While minimizations of several discrete structures using through-space forces may look correct, please understand the theory behind the force field you are using and that any force field not specifically developed or parameterized for intermolecular forces will not lead to experimentally accurate coordinates. Please note, while you are able to optimize the entire scene, most force fields are not parameterized for multiple discrete molecular structures, and you will be relying on the through-space forces defined in the force field (mainly van der Waals and electrostatic), if defined at all. To do this, you can change the optimization scope to optimize the entire scene. However, you may wish to optimize several discrete molecular structures at the same time and in relation to each other. ChemDoodle 3D therefore will optimize molecular structures separately and individually as you are editing them. – Mobile ChemSpider Dmitry Ivanov – ChemGoggles Alex Clark – ChemSpider Mobile JC Bradley, Andy Lang, Bob Lancashire – SpectralGame Kevin Thiesen – ChemDoodle ACD/Labs – SpectraSchool HTML5 NMR Display Daniel Lowe – Chemical reactions dataset Sean Ekins – SciMobileApps wikiĬhemConnector Personal Blog: SLIDES: small molecule force fields are optimized for describing individual discrete molecular structures. Acknowledgments RSC Cheminformatics team. Federated data access More creative tools for collaboration Hopefully more crowdsourced participation in mobile-enabled curation and annotation Of the Chemistry eBook…next year then? eBooks already link to computational engines 3D rotating molecules are expected – stereoscopic viewing will become standard? Kinect type interface for a tablet? Interactive graphing – data mine public websites to include data Direct model generation and prediction And….ĭo not have smartphones? How long before Tablets are primary computers? Chemistry apps are commonplace The near future is tomorrow…. Where can developers post information about their apps? NOT Wikipedia! iTunes does not segregate based on science SciMobileApps Wiki…Ĭhemistry! Categorization of chemistry apps. So, there are lots of Science Apps Different platforms, different versions How do you find them? Where can developers post information about their apps? NOT Wikipedia! With Java support can use JSpecView iOS devices require Javascript widgets/HTML5 components Chemical Reactions Chemical reactionsĬan be served up on mobile What is available now? Teaching basics of chemical reactions Look-ups against reaction databases Reaction mechanisms. Database lookup On device dictionaries (because space doesn’t matter!) Internet-hosted databases (because the latest content does matter) Or Linked…Īn entry point to: Calculations (formula, mass) Predictions (local or server-based) Systematic name generation, logP, pKa, NMR prediction, etc. Publishers release apps to: Provide mobile access to content Search and deliver content to its registered users and engage other possible users Greater accessibility means greater readership Revenue generation from the content, not the appĪpps are ideal for delivering reference data Data collections include Elements Lists of chemicals Drugs and Medications Public domain data delivered via App interfaces OR via Mobile-Optimized websites. An introduction to ChemDoodle 2D for 2D chemical drawing, publishing and informatics The best graphics in chemistry.Used by thousands of institutions in ove. Scientific Publishers Apps Scientific. Read Publications Access databases Perform calculations Draw chemicals Retrieve reactions Tap into the ever-increasing cloud of data… For students “Chemistry in the Hand” is to be expected…. Mobilizing Chemistry and “Generation App”.Of students – chemistry made mobile using resources from RSC Antony Williams, Valery Tkachenko, Alexey Pshenichnov, Will Russell and Alex Clark ACS Philadelphia August 2012
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