The receptor is chignolin (10-residue β-hairpin, GYDPETGTWG), represented by its Level-5 reduced record: per-residue Cα coordinates, Kyte–Doolittle hydrophobicity, and sidechain charges, all extractable by chignolin_reduce.html from a converged Level-3 RealQM run. Each residue becomes a small surface sphere; the protein is a cluster of 10 such spheres in a folded β-hairpin geometry. A small ligand is docked against this real protein record under Brownian dynamics.

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Ligand: cationic (+ head) anionic (− head) neutral hydrophobic

k_B T: γ:

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Live diagnostics

step 0
COM dist: — Å
contacts (< 5 Å): —
energy: —
nearest residue: —

verdict: —