PS1 gas-phase simulations
Title: PS1 gas-phase simulations
DNr: NAISS 2024/22-642
Project Type: NAISS Small Compute
Principal Investigator: Louise Persson <>
Affiliation: Uppsala universitet
Duration: 2024-05-02 – 2025-06-01
Classification: 10603


A large protein complex, photosystem I, has been studied at EU-XFEL by our collaborators. As this is a membrane protein, it was analyzed in a solution containing detergent. In order to aid in interpreting the diffraction data, we will perform molecular dynamics simulations of the protein complex with detergent in vacuum to mimic the experiment. We also expect the simulations to be generally informative about the behavior of detergents and their interactions with proteins in vacuum, as this is currently very understudied.