Seitenhistorie

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For viewing the molecular structures, we will use VMD.

Instructions:

• download exercices.tgz to and untar (tar xzvf exercises.tgz) them in some accessible folder.
• download  the pythonScripts.tgz, if you wish to do the calculations yourself (many are time consuming). 
  • place the python directory, e.g., to the bin folder, and ensure that the bin/python is in the $PYTHONPATH:
  • export PYTHONPATH=$PYTHONPATH:$HOME/bin/python

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Part 1

Introduction for task 1:

In real  experimental situation, we have never complete set of distances between each pair of protons. The NOE crosspeaks are detectable for distances up to around 5 Angstrom. From these, many signal would share the
same frequency in the spectrum, and thus, assignment between signal and atom (atom pair) can be done only within some group, or not at all. Furthermore, the experimentally-derived distances contain various sources of error.
Partly, it is due to random noise, but partly due to incompletely resolved relayed transfer  and partly due to different (local) dynamics influencing the cross-relaxation rate.
Let's start anyway with the unrealistic situation, where we know all the distances within 5.5 A, accurately.

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