ChEMBL Resources

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The SARfaris: GPCR, Kinase, ADME
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ECBD

Thursday, 4 October 2012

Looking for some help on a computational chemistry problem....


I have an interesting little conformational analysis/transition-state problem, that is beyond my zone of competence (no cheeky comments!). It's a really interesting little research problem related to 'click' chemistry - and is probably about a weeks work to someone who knows what they are doing. It's a problem involving conformational analysis for some ~12 heavy atom (CHNO only, no exotics) systems, and then some transition state analysis. To me, it's the sort of thing that needs some MM conformational analysis, followed by MO calculations, and then some thinking through the stability of ground state and transition state forms.

Sorry I can't give explicit details here, but it is a cool idea, and if we can do something good, it will be a good publication (which of course, you would be a co-author on :) ).

So, if you're interested, get in touch....

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