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Partial Orientation Retrieval of Proteins From Coulomb Explosions
Tomas André, Emiliano De Santis, Nicusor Timneanu +1
Single Particle Imaging techniques at X-ray lasers have made significant strides, yet the challenge of determining the orientation of freely rotating molecules during delivery rema…
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…
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…