Steered MD pulling and subsequent US production runs for 3 compounds crossing an endothelial cell membrane model: V2 dataset ahead of publication.

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Christian Jorgensen
DOI: 10.5281/zenodo.17992563
Cited by: 0

Abstract

Repository of GROMACS steered MD production trajectories (.xtc) of ethanol, caffeine and temozolomide crossing an endothelial cell membrane model. System .tpr, .mdp and initial .pdb files are included for rendering and reproduction.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
26 June 2026
Document type
Dataset