Figure 4.

Association constants, K_A, of Gly calculated by integrating radial distribution functions for amino N and carboxylate O interactions (see Computational Methods). The dashed line indicates the upper limit of the integration (5.7 Å) used for comparing K_A with previous literature estimates (Figure S9). A. K_A values (M⁻¹) for the five unmodified force field and water model combinations considered here. B. Same as A, but using modified force fields (see Table 1).