Rational Polyligand Design for G-Quadruplex Multimer Stabilization

Description This dataset contains the simulation data and analysis outputs for the paper titled "Rational Polyligand Design for G-Quadruplex Multimer Stabilization". The analysis scripts and instructions on how to reproduce the environment used to process the data are provided in the referenced GitHub repository. The file structure is as follows: G4_polyligand_data/├── ligands_bending/│ ├── sim_1/│ ├── sim_2/│ ├── ...│ └── sim_8/│ └── custom_data_wip_6120_25_4080_0.6_5.0_<epsilon>15<N>.h5├── ligands_nobending/│ ├── sim_1/│ ├── sim_2/│ ├── ...│ └── sim_8/│ └── custom_data_wip_6120_25_4080_0.6_5.0_<epsilon>15<N>.h5└── test_local_analysis/├── g4polyligand_coop.p.gz├── g4polyligand_gyration.p.gz. . . Data for the model referred to as "normal" in the paper are contained in ligands_bending. Data for the model referred to as "soft" in the paper are contained in ligands_nobending. The archive also contains processed Pressomancy/pmtools analysis output files in test_local_analysis, which can be used to reproduce the figures in the paper directly rather than rerunning the entire analysis pipeline.