IGF‑1R MD simulation data (5FXS and 1K3A) – Supporting dataset for [IGF-1 receptor ATP-competitive inhibitors for the treatment of Ewing sarcoma: a comprehensive virtual screening analysis for a dataset of molecules showing a wide range of chemical structures].

This dataset contains the molecular dynamics (MD) simulation files associated with the study "[ IGF-1 receptor ATP-competitive inhibitors for the treatment of Ewing sarcoma: a comprehensive virtual screening analysis for a dataset of molecules showing a wide range of chemical structures]", submitted to In Silico Pharmacology. The data refer to simulations of the insulin‑like growth factor 1 receptor (IGF‑1R) in its inactive (PDB ID: 5FXS) and active (PDB ID: 1K3A) conformations. The materials provided ensure transparency and reproducibility of all analyses reported in the manuscript, including RMSF and COM-center‑of‑mass distance. For the inactive conformation (5FXS), the repository includes reduced XTC trajectories (subsampled), together with the corresponding TPR and MDP files. These files are sufficient to reproduce all structural and energetic analyses presented in the study. For the active conformation (1K3A), the trajectories and TPR files cannot be publicly released at this stage because they are part of an ongoing project. However, the corresponding MDP files, as well as the processed analysis files used in the manuscript, are provided. All simulations were performed using GROMACS [Gromacs 2023.3 version released on October 19th, 2023], with [AMBER99SB-ILDN] and ligand parameters generated using [GAFF/ACPYPE]. A detailed README file is included to describe the content and structure of the dataset, the software versions used, and the commands employed to generate reduced trajectories. The dataset is intended to support reproducibility, secondary analysis, and methodological transparency in computational studies of IGF‑1R dynamics.