Table 1.
Summary of NBFIX corrections for the AMBER ff99-derivative force fields. COO, PO4, and SO4 indicate carboxylate, phosphate, and sulfate groups, respectively.
| Reference | Type of NBFIX corrections |
|---|---|
| Yoo & Aksimentiev, 201231 | Li/Na/K/Mg–Cl/COO/PO4 |
| Yoo & Aksimentiev, 201641 | Amine–COO/PO4/SO4 |
| Yoo & Aksimentiev, 201641 | Urea–urea |
| Yoo & Aksimentiev, 201642 | Hydrocarbon–hydrocarbon |
| Yoo, Wilson, Aksimentiev, 201651 | Ca–Cl/COO/PO4 |
| Lay, Miller, Elcock, 201752 | Carbohydrate–carbohydrate |
| Miller, …, Elcock, 201753,54 | Hydroxyl–hydroxyl |
| This article (Fig. 5A) | Guanidinium–COO |
| This article (Figs. S1 to S5) | Ion pairs including Cs/Rb/Br/I |