TUTORIAL B3: Case Study - Folding TRP
Cage (Advanced analysis and clustering)
This
tutorial is designed as a case study that will show you how to reproduce the
work discussed in the following paper:
Simmerling, C., Strockbine, B., Roitberg,
A.E., J. Am. Chem. Soc., 2002, 124, 11258-11259
(
http://dx.doi.org/10.1021/ja0273851)
It is a fairly long and in-depth tutorial covering creating structures using
XLeap followed by running heating and long MD simulations to conduct protein
folding experiments. It then moves on to more advanced analysis, including
RMSD fitting, mdcrd to binpos conversion, average structure calculation,
hydrogen bond analysis and dihedral angle tracking using ptraj. We also look
at cluster analysis using the MMTSB toolset. It is recommended that you
complete the Introductory tutorials before
attempting this more advanced tutorial.
By Ross Walker