Tuesday, 22 July 2014

Week 6 and a bit of 7

Can't believe I'm already in week 7!

Well I finally have a program which can give some of the rotamer populations for the ILE side chains and some of the correlations look really nice! Though most are just noise. I'm now parameterising it to hopefully make it slightly more useful as a predictive tool ...

Currently having difficulty trying to find a way to combine a population which is defined by itself and then also defined as part of a group of rotamers ... this could be interesting

Monday, 14 July 2014

Week 5! (again a little late)

Well I have results! Hopefully I will be able to link these theoretical chemical shifts to ILE. It seemed like I can define the whole system but then I looked at the error (for now given as the standard deviation) and found out that some of the changed were not 'statistically significant'. oh well at least some of it. Now to find out if I can reasonably work out the populations of the ILE rotamers from the chemical shifts!

I seem to find coding python easier despite still writing disgusting code. It is becoming increasingly apparent that just because you can do maths doesn't mean that coding things will be a breeze. Still really good fun and quite different from wet lab stuff.

also have have i managed to finish 5 weeks already?

Friday, 4 July 2014

Week 4

 So the calculations for the magnetic shielding for each of the ILE rotamers are still running (3 days later) and I have finally managed to work out how to get the reference shielding to then calculate the the chemical shift.

A some what uneventful week just writing scripts to extract all the data from the log files.