This workshop illustrates how basic statistical concepts can be applied to the analysis of biomolecular simlation data. Using as an example some of the data from Shaw et al.'s millisecond MD simulation of BPTI, we investigate a series of increasingly rigorous statistical approaches to answering a simple question: what is the average distance between the N- and C-terminal amino acids in the simulation?
A basic knowledge of Python and MD simulation methods.
A Jupyter notebook and associated data files.
Please direct all enquiries and comments to Charlie Laughton