Each species is a Level-5 reduced record: a set of surface points carrying a position, a charge, and a hydrophobicity value (instead of the full electronic structure). The two records interact via:

• Coulomb between point charges: F ∝ q_A q_B / r²
• Steric repulsion: r^−12 when surface points overlap
• Hydrophobic attraction: r^−6 between hydrophobic pairs (only attractive)

The ligand is propagated under Brownian dynamics: dR/dt = F/γ + √(2k_B T/γ) η with rotational analog. The receptor is fixed at the origin.

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k_B T (kJ/mol): damping γ:

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Live diagnostics

step 0
COM distance: — Å
min point–point: — Å
contacts (< 5 Å): —
energy: — a.u.
Coulomb: —
hydrophobic: —
steric: —

verdict: —