Doeke R. Hekstra

The paper develops open-source software to analyze symmetry breaking in macromolecular crystallography under vectorial perturbations and applies it to three time-resolved experiments.

This study uses circular protein-DNA chimeras to investigate conformational changes in ubiquitin induced by DNA attachment, showing that local DNA-protein interactions drive structural shifts.

The paper shows that chaperonin GroEL/S promotes drug resistance by recognizing protein dynamics, displacing inhibitors and restoring active enzyme function.

This paper introduces a statistical method to estimate excited-state structure factors in perturbative crystallography, improving upon traditional extrapolation by accounting for correlations between ground and excited states.

ROCKET refines AlphaFold2 predictions against crystallographic, cryo-EM and cryo-ET data by gradient descent on MSA cluster profiles, capturing loop flips and domain shifts without retraining.

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

SFCalculator connects deep generative models with crystallography by generating crystallographic observables from molecular structures, enabling better integration of experimental data and machine learning.

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.

This paper applies variational inference to time-resolved diffraction data of an enzyme to extract high signal-to-noise changes in electron density and evaluates hyperparameter impact.

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.

This study uses mix-and-inject serial crystallography to resolve the catalytic mechanism of DJ-1, showing it catalyzes nearly two turnovers and reveals allosteric communication during glyoxalase activity.