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

Figure 4.

Figure 4

Figure 4

Figure 4

Correlations between the GBEMP and AMOEBA results for the magnitude of the dipole moment of different dipeptide models (20 kinds of dipeptides in total). In the calculations of the dipole moment for each dipeptide model, various conformations were chosen randomly from the atomistic structures generated from atomistic MD simulation (using AMOEBA force field).