One Blob to Rule Them All: A Universal Dual-Topology Nonequilibrium Framework for Relative and Absolute Binding Free Energies via a Lennard-Jones Blob Reference

Essential data to reproduce results from "One Blob to Rule Them All: A Universal Dual-Topology Nonequilibrium Framework for Relative and Absolute Binding Free Energies via a Lennard-Jones Blob Reference" (paper submitted to JACS) Directory tree: ── ABFE_blobs│ ├── blb6│ ├── blobs│ ├── data_abs│ │ ├── abcg2│ │ │ └── TABLES│ │ └── am1bcc│ │ └── TABLES│ └── Datap├── bin├── pdb└── RBFE ├── ABCG2 │ ├── data │ │ └── TABLES │ ├── Datarel │ └── lib ├── AM1BCC │ ├── Datarel │ └── lib ├── input_examples │ ├── HREM │ └── NE │ ├── b-pdbs │ └── u-pdbs └── NE-paths bin : contains ancillary scriptpdb: contains the PDB files for the MCL-1 ligands.RBFE: results for RBFEsABFE_blobs: results for ABFE using blobs as referenceorac.6_3.tar.gz : tar.gz ORAC distribution (for installation instructionsee www1.chim.unifi.it/orac ) More info inside each dir