Table 1. Overall simulation information for the systems studied.
| System name | Initial structure | Solvent model | Number of waters | Ion type | Ion model | Number of ions | Total time | Sample |
|---|---|---|---|---|---|---|---|---|
| PARMBSC1 | ||||||||
| J&C Na neutral | fiber | SPC/E | 4968 | Na+ | J&C | 22 | 2 μs | 1 ps |
| S&D Na neutral | fiber | SPC/E | 4968 | Na+ | S&D | 22 | 2 μs | 1 ps |
| S&D Na neutral | fiber | TIP3P | 4998 | Na+ | S&D | 22 | 2/10 μs | 1/20 ps |
| J&C Na neutral | fiber | TIP3P | 4970 | Na+ | J&C | 22 | 2 μs | 1 ps |
| S&D NaCl 0.15M | fiber | TIP3P | 5324 | Na+/Cl− | S&D | 36/14 | 2 μs | 1 ps |
| S&D NaCl 0.5M | fiber | TIP3P | 5118 | Na+/Cl− | S&D | 64/42 | 3 μs | 1 ps |
| S&D NaCl 2.0M | fiber | TIP3P | 5095 | Na+/Cl− | S&D | 162/140 | 2 μs | 1 ps |
| J&C neutral | 1JGR | SPC/E | 5037 | K+ | J&C | 22 | 3 μs | 1 ps |
| S&D neutral | 1JGR | SPC/E | 5187 | K+ | S&D | 22 | 3 μs | 1 ps |
| S&D neutral TIP | 1JGR | TIP3P | 5187 | K+ | S&D | 22 | 2 μs | 1 ps |
| S&D 0.15M | 1JGR | SPC/E | 5159 | K+/Cl− | S&D | 36/14 | 5 μs | 1 ps |
| S&D 0.5M | 1JGR | SPC/E | 5118 | K+/Cl− | S&D | 64/42 | 3 μs | 1 ps |
| S&D 2.0M | 1JGR | SPC/E | 5095 | K+/Cl− | S&D | 162/140 | 2 μs | 1 ps |
| J&J neutral | 1JGR | SPC/E | 8609 | K+ | J&J | 22 | 1 μs | 1 ps |
| B&R neutral | 1JGR | SPC/E | 4993 | K+ | B&R | 22 | 1 μs | 1 ps |
| PARMBSC0 | ||||||||
| S&D neutral TIP | 1BNA | TIP3P | 4998 | Na+ | S&D | 22 | 4 μs | 1 ps |
| S&D 0.15M | fiber | SPCE | 5044 | K+/Cl− | S&D | 36/14 | 2.4 μs | 10 ps |
| J&C 0.15M | fiber | SPCE | 5046 | K+/Cl− | J&C | 36/14 | 0.6 μs | 10 ps |
| S&D NaCl 0.15M | fiber | SPCE | 5044 | Na+/Cl− | S&D | 36/14 | 0.6 μs | 10 ps |
| J&C NaCl 0.15M | fiber | SPCE | 5049 | Na+/Cl− | J&C | 36/14 | 0.6 μs | 10 ps |