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. 2014 Jan 10;10(2):731–750. doi: 10.1021/ct400974z

Figure 5.

Figure 5

Figure 5

Figure 5

Correlations between GBEMP and AMOEBA results for electrostatic interactions between dipeptides and a single water (each water was placed in different positions, see insert figures). For each dipeptide (its atomistic representation is shown in colored sticks in each inset figure respectively), a number of waters (only oxygen atoms are shown in red beads in inset figures) were generated randomly surrounding it (any heavy atom in a dipeptide molecule was separated from an oxygen atom of any generated water molecule in the range of 3.0–5. 0 Å), and then the electrostatic interaction energies were calculated between the dipeptide and a single water placed in different positions respectively.