The Skidmore Computational Biophysics Lab uses molecular dynamics (MD) simulations to research the interactions of molecular complexes, specifically those involving intrinsically disordered proteins (IDPs). While the use of simulations provides an extraordinary level insight into the dynamics of biomolecular structures, experimental results are needed to complement the simulations, and provide a point of comparison to real-world phenomena. Our lab primarily uses NMR to provide this complementary experimental data. In an effort to consolidate our methods into a single paradigm, I have created a set of programs written in Python that are able to convert, process, and plot NMR data for study by our lab. The programs make use of a specialized Python package called nmrglue, which is specifically designed for working with NMR data. The use of these programs is in contrast to the traditional method of using software such as NMRPipe to work with NMR data, which was previously employed by our lab. We have used this NMR data to study how the AbpSH3 domain is affected by binding of the the disordered peptide ArkA. Currently, we are working on incorporating the ability to perform relaxation analysis on the data, which would allow us to obtain dynamical information from the protein complexes under study.

Processing SH3 domain binding NMR data with python

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.