Molecular dynamics, ANM, and druggability simulation data for "High-Throughput Crystallographic Fragment Screening of Cyclophilin D: A Structural Atlas and Resource for Inhibitor Discovery"

This dataset contains materials associated with the molecular dynamics, anisotropic network model (ANM), and druggability simulations reported in the manuscript, "High-Throughput Crystallographic Fragment Screening of Cyclophilin D: A Structural Atlas and Resource for Inhibitor Discovery". The archive includes molecular dynamics and druggability simulation input and configuration files, topology and parameter files, representative initial and final structures, initial and final production configurations from independent simulations, and conformations along ANM mode 1. Detailed descriptions of the files are provided in the README files included in each directory.