GPCR ABFE Calculations: Input Structures, dH/dλ Files, and REUS Simulation Data

This dataset accompanies the publication "Improving ABFE Calculations for GPCRs by Addressing Errors in Apo-State Representation" by Nithishwer Mouroug Anand, Antonia-Florina Panescu, Ronald Knegtel, Ewa Chudyk, Fabio Zuccotto, and Philip C. Biggin. The dataset contains input structures and dH/dλ files for all five GPCR datasets (A2A, D3R, and mGlu5 receptor systems) used in the absolute binding free energy (ABFE) calculations reported in the paper, along with data obtained from the replica exchange umbrella sampling (REUS) simulations used to compute receptor conformational free energy corrections.