Table 1. Summary of All Simulations Performed for This Worka.
| crowding regime | polymyxin type | salt concn | osmolytes and ions | length (ns) |
|---|---|---|---|---|
| Poly | PMB1 (×8) | Neutralized | Cl– (38) | 3 × 250 |
| 150 mM | Cl– (247), K+ (209) | 3 × 250 | ||
| PME (×8) | Neutralized | Cl– (38) | 3 × 250 | |
| 150 mM | Cl– (247), K+ (209) | 3 × 250 | ||
| Osmo | PMB1 (×8) | Neutralized | Cl– (41), glycerol (17), spermidine (1), OPG (9) | 3 × 250 |
| 150 mM | Cl– (243), K+ (202), glycerol (17), spermidine (1), OPG (9) | 3 × 250 | ||
| PME (×8) | Neutralized | Cl– (41), glycerol (17), spermidine (1), OPG (9) | 3 × 250 | |
| 150 mM | Cl– (243), K+ (202), glycerol (17), spermidine (1), OPG (9) | 3 × 250 | ||
| Ubiq | PMB1 (×8) | Neutralized | Cl– (41), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 3 × 250 |
| 150 mM | Cl– (243), K+ (202), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 3 × 250 | ||
| PMB1 (×8) | Neutralized | Cl– (41), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 3 × 250 | |
| 150 mM | Cl– (243), K+ (202), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 3 × 250 | ||
| Ubiq-divalent | PMB1 (×8) | 150 mM | Cl– (243), Ca2+ (101), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 1 × 250 |
| Ubiq-extended | PMB1 (×8) | 150 mM | Cl– (243), K+ (202), glycerol (17), spermidine (1), OPG (9), ubiquitin (11) | 1 × 250 |
a
Bracketed numbers give the number of each molecule present within the specific simulation regime.