Data and Computational Protocols for the M.A.R.I.O. Project: Rational Design of a Trimeric HTRA1 Quimera for Amyloid-Beta Degradation

This dataset contains the structural models, docking results, and molecular dynamics trajectories for the M.A.R.I.O. (Molecular Amyloid Reactive Intercepting Organism) project. The project details the in silico rational design of an engineered human HTRA1 enzyme (trimeric) fused with a high-affinity amyloid-beta binding motif (GGGG-KLVFFA-GG). Included in this repository: Cleaned input structures (PDB: 3TJO, 5OQV). Intermediate and final chimeric models generated by AlphaFold2-Multimer. Protein-protein docking results from ClusPro 2.0 (using attraction constraints). Complete GROMACS parameters (.mdp files), topologies, and 10 ns explicit solvent MD trajectories for stability validation.