Catching Enhanced Flexibility in Antibody-Antigen Recognition: Critical Evaluation of Physical-based and AI-Driven Methods

This repository contains the research data associated with the article "Catching Enhanced Flexibility in Antibody-Antigen Recognition: Critical Evaluation of Physical-based and AI-Driven Methods". The dataset includes: Initial structures for all simulation systems investigated in the study. Parameter files used for the molecular dynamics (MD) simulations. Molecular dynamics (MD) trajectories corresponding to each system. Free Energy Perturbation (FEP) results. Input files required to reproduce or run the structure prediction models. For detailed methodologies, analysis, and findings, please refer to the main text of the publication. If you use this dataset or any part of it in your research, please cite the original article.