All-atom molecular dynamics (MD) simulation of the interaction between compounds XLZ87, XLZ85 and EGFR protein

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Jiani Ren, Qing Xu, Yao Liu, Lili Yu, Huawei Xin, Na Shen, Yulei Cui
DOI: 10.5281/zenodo.18437735
Cited by: 0

Abstract

This is a molecular dynamics simulation dataset for investigating the interactions between compounds XLZ87, XLZ85 and the EGFR protein. All data were generated using the simulation engine GROMACS 2023.3 with GPU acceleration (NVIDIA A30). The label "4hjo_xlz85" denotes the interaction of compound XLZ85 with the EGFR protein, and "4hjo_xlz87" denotes the interaction of compound XLZ87 with the EGFR protein.

Fields of Study & Subjects

Computational Drug Discovery Methods Protein Structure and Dynamics Lung Cancer Treatments and Mutations

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
31 January 2026
Document type
Dataset