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. 2016 Apr 13;116(9):5301–5337. doi: 10.1021/acs.chemrev.5b00584

Figure 1.

Figure 1

Effect of multipoles on hydrogen-bonding interactions at different distances. Although the angular dependence of the water–amide interaction is described by DFTB3 at short distance correctly, the description reduces to that of an MM force field at longer distances due to the use of charge monopoles in the second-order term. Reproduced from ref (134). Copyright 2014 American Chemical Society.