3 papers
physics.bio-ph2026
MolDStruct: benchmarking a hybrid Monte Carlo/Molecular Dynamics model for X-ray free-electron laser ionisation and fragmentation dynamics
Friederike Krüger, Simon Liljeblad, Sebastian Cardoch +6
Single Particle Imaging with intense X-ray free-electron laser pulses requires modelling of the resulting ionisation and Coulomb explosion dynamics of biomolecules to optimise expe…
physics.chem-ph2024
Protein structure classification based on X-ray laser induced Coulomb explosion
Tomas André, Ibrahim Dawod, Sebastian Cardoch +3
We simulated the Coulomb explosion dynamics due to the fast ionization induced by high-intensity X-rays in six proteins that share similar atomic content and shape. We followed and…
physics.chem-ph2024
MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
Ibrahim Dawod, Sebastian Cardoch, Tomas André +5
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative…