Table 2  Effective free energy of binding (∆Gbind,eff), number of effective protamine /dendrimer positive charges (Neff), and effective-charge-normalized free energy of binding (∆Gbind,eff/Neff) for C22G1 self-assembled dendrimers, protamine and the covalent G2 PAMAM dendrimers in complex with heparin under 150 mM NaCl conditions as derived from atomistic MD simulations. Adapted from [33] with the permission of The Royal Society of Chemistry. Data for protamine and G2 PAMAM are taken from Table A2 [33].
Heparin Binder  Neff  ∆Gbind,eff (kcal/mol)  ∆Gbind,eff/Neff (kcal/mol)
C22G1  32 ± 1  −65.0 ± 0.05  −2.03 ± 0.08
protamine  12 ± 1  −3.96 ± 0.41  −0.33 ± 0.04
G2 PAMAM  13 ± 1  −16.9 ± 0.5  −1.30 ± 0.11