P. Schwander

KINNTREX: A Neural Network Unveils Protein Mechanism from Time Resolved X-ray Crystallography

KINNTREX uses a neural network to predict chemical kinetic mechanisms from time-resolved X-ray crystallography data without requiring candidate mechanisms.

Energy Landscapes from Cryo-EM Snapshots: A Benchmarking Study

This study benchmarks four algorithms for determining biomolecular energy landscapes and identifying functionally relevant conformational paths using synthetic cryo-EM data.

Geometric machine learning informed by ground truth: Recovery of conformational continuum from single-particle cryo-EM data of biomolecules

This paper introduces an unsupervised geometric machine learning approach to recover conformational continua from single-particle cryo-EM data using simulated ground-truth datasets, showing improved results over previous methods.

Direct Observation of the Mechanism of Antibiotic Resistance by Mix-and-Inject at the European XFEL

The paper directly observes fast ligand binding in a biomedically relevant enzyme using MHz X-ray pulses at the European XFEL.

Single-femtosecond atomic-resolution observation of a protein traversing a conical intersection

This paper presents single-femtosecond, atomic-resolution movies of a protein traversing a conical intersection, revealing its dynamical trajectories and key parameters.

Simulation of cryo-EM ensembles from atomic models of molecules exhibiting continuous conformations

This paper simulates cryo-EM ensembles from atomic models of molecules with continuous conformations to test machine learning methods for free energy landscape reconstruction.

Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots

The paper introduces a method to analyze conformational changes in biomolecules using single-particle cryo-EM data, revealing functional pathways in RyR1 that differ from discrete structure analyses.

Enzyme Intermediates Captured "on-the-fly" by Mix-and-Inject Serial Crystallography

This paper demonstrates a method to capture enzyme reactions in real-time using mix-and-inject serial crystallography, revealing antibiotic cleavage and kinetic transitions in Mycobacterium tuberculosis β-lactamase.

Conformational Dynamics and Energy Landscapes of Ligand Binding in RyR1

The paper uses cryo-EM data to analyze conformational dynamics and energy landscapes of ligand binding in RyR1, revealing multiple binding routes and structural changes.