AUC 2022

Calculation of Macromolecular Hydrodynamic Properties With HullRad

Presenters: Patrick Fleming, Johns Hopkins University, Baltimore, USA


HullRad is an algorithm and computer program to calculate hydrodynamic properties such as sedimentation and diffusion coefficients of macromolecules from structural models. The related hydrodynamic radii are useful parameters to estimate the size and shape of biological molecules in solution. The algorithm is implemented in Python and is available as a web server and as freely distributed code. Calculations are fast, and with locally installed code, it is feasible to calculate the hydrodynamic properties of thousands of structures in a very short time. Such calculations are useful for validation of model ensembles of unfolded, disordered, or highly flexible molecules. This workshop on HullRad will focus on local installation of the necessary Python libraries and batch execution of HullRad on collections of molecular models. A short introduction to the rationale behind the HullRad algorithm will also be presented.

Notes: Hands-on: Bring your laptops and PDB/mmCIF files of any structural models you are interested in. We will download HullRad and calculate hydrodynamic properties of your favorite molecules. If you have an ensemble collection of structural models, even better.

This workshop will be presented on Sunday from 11:30-13:30 (session 2).