The MD simulation trajectories of IB101/PDL1 and KN035_L108C_6H/PDL1 systems
Abstract
The MD trajectories of two systems are included, the IB101 with PD-L1 and the KN035_L108C_6H with PD-L1. Each system has three independent trajectories, which is for 400-ns MD simulation. The corresponding psf, crd and pdb files are included. All water boxes were removed in the trajectories to save storage.
Fields of Study & Subjects
Cancer Immunotherapy and Biomarkers
Computational Drug Discovery Methods
Protein Structure and Dynamics
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 29 January 2026
- Language
- EN
- Document type
- Dataset