Refined Coordinate Structures and Pocket Analyses for Neurodegenerative Disease Targets

Dataset Title: Refined Coordinate Structures and Pocket Analyses for Neurodegenerative Disease Targets Overview: Focuses on protein misfolding, nucleation, and aggregation pathways in ALS, Alzheimer's, and Parkinson's disease (e.g., HTT, SNCA, LRRK2, APOE4, APP, SOD1). Mapped coordinate structures show expanded ligand cavities to design small-molecule stabilizers that lock the monomeric state and prevent toxic oligomerization. Computational Methodology: Target structures are optimized using the NRC CASP-17 Pure Math Folding Engine. This pipeline applies C-alpha harmonic guide potential constraints ($k_{guide} = 0.5$) for comparative modeling (or $k_{guide} = 0.0$ for ab-initio modeling), followed by sidechain relaxation and pocket expansion simulations to identify allosteric and active cavities. All coordinates are audited using the Trageser Tensor Theorem (TTT-7) lattice-parity verification to eliminate steric clashes (minimum inter-atomic distance > 1.10 Å) and loop hallucinations. License: Distributed under Creative Commons Attribution 4.0 International (CC BY 4.0) to enable open, commercial, and academic therapeutic drug design. Principal Investigator: James Paul Trageser Affiliation: Nexus Resonance Codex ORCID: 0009-0006-6678-2908 X (Twitter): @jtrag Repository: https://GitHub.com/Nexus-Resonance-Codex/Drug-Discovery