Two reduced-model JSONs drive the simulation. Chignolin (green, q=−2) and a small cationic peptide ligand (orange, q=+1). Specific A-B binding via electrostatic + hydrophobic complementarity; A-A and B-B mutually repulsive only. Bound pairs highlighted with a yellow line. Live K_eq, k_on, k_off tracked from the trajectory.

N chignolin 20
N ligand 20
T (k_BT) 1.0
A·B affinity ε 6.0
Reset Pause

step: 0
bound A·B pairs: 0 / — max possible
time-avg bound fraction: —
K_eq = [AB] / ([A][B]): — (a.u.²)
binding events / step: —
unbinding events / step: —

Inlined reduced models: