Margaret A. Klureza

This paper improves the detection of protein dynamics and drug fragment binding by combining a Bayesian framework with multivariate statistical theory for comparative crystallography.

The paper introduces a Python package to map protein conformational landscapes using crystallographic drug fragment screens and applies it to PTP-1B and SARS-CoV-2 MPro.

Laue-DIALS is an open-source software pipeline for analyzing polychromatic X-ray diffraction data, enabling efficient processing and integration of diffraction intensities with wavelength correction.