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vvoelz / biceps

Bayesian inference of conformational populations
https://github.com/vvoelz/biceps
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Super simple example of BiCeps in a tutorial? #69

Open vvoelz opened 4 years ago

vvoelz commented 4 years ago

In our current "Intro to BICePs" slide deck, we show a really simple example of three states, each with an average distance, and a measurement of that distance that reweights the prior. Is there a way to code up that super simple example? The states would be divorced from any PDB structure, and just be abstract objects.

yunhuige commented 4 years ago

Most systems so far are small molecules so it won't be easy enough to see the states based on the secondary structures. The only example I can think of will be TrpLoop where we may find some states represented by beta-hairpin, alpha-helices and others. The experimental observables we used are NOE and chemical shifts. Do you think it will be a good example?

vvoelz commented 4 years ago

I mean the states in this case would be "fake" -- not inspired by any strutucture. Their only attribite would be a distance