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(A–C) PMFs for pairs of R10 molecules as a function of the separation between the guanidino-C atoms of the ninth residues. PMFs are from umbrella-sampling MD simulations, using the A99 (black line) and A03 (red line) force fields, at M (A), M (B), and M (C). (D) PMFs for pairs of R10 (black line) and R4 (blue line) from simulations with the A99 force field at M.
