Table 2.
Summary of NBFIX corrections for the CHARMM force fields. COO, PO4, and SO4 indicate carboxylate, phosphate, and sulfate groups, respectively.
| Reference | Type of NBFIX corrections |
|---|---|
| Bernèche & Roux, 200155 | Na/K–carbonyl |
| Luo & Roux, 201056 | Na/K–Cl |
| Yoo & Aksimentiev, 201231 | Li/Na/K/Mg–Cl/COO/PO4 |
| Venable, …, Pastor, 201357 | Na–COO |
| Yoo & Aksimentiev, 201641 | Amine–COO/PO4/SO4 |
| Yoo & Aksimentiev, 201641 | Urea–urea |
| Yoo, Wilson, Aksimentiev, 201651 | Ca–Cl/COO/PO4 |
| Huang, ï, MacKerell, 201758 | Guanidinium–COO |
| Lay, Miller, Elcock, 201659 | Carbohydrate–carbohydrate |
| This article (Fig. 5B) | Guanidinium–COO |
| This article (Figs. S6, S7) | Ion pairs including Rb/Cs |