Table 1. Coarse-Grained Solvation Parameters for Each Amino Acid, Mapped from the All-Atom Empirical Solvation Parameters onto MARTINI Beadsa.
solvation
parameter  |
||
|---|---|---|
| |
||
| amino acid | BB | SC* |
| ALA | –0.0107 | - |
| GLY | –0.0089 | - |
| ILE | –0.0153 | 0.0255 |
| LEU | –0.0153 | 0.0243 |
| VAL | –0.0158 | 0.0222 |
| PRO | –0.0046 | 0.0230 |
| ASN | –0.0137 | –0.0192 |
| GLN | –0.0147 | –0.0135 |
| THR | –0.0165 | –0.0009 |
| SER | –0.0154 | –0.0056 |
| MET | –0.0130 | 0.0202 |
| CYS | –0.0167 | 0.0201 |
| PHE | –0.0126 | 0.1005 |
| TYR | –0.0134 | 0.0669 |
| TRP | –0.0134 | 0.0872 |
| ASP | –0.0169 | –0.0360 |
| GLU | –0.0150 | –0.0301 |
| HIS | –0.0155 | 0.0501 |
| LYS | –0.0163 | –0.0210 |
| ARG | –0.0162 | –0.0229 |
a
BB: backbone beads. SC*: any side-chain bead. Note that “fake beads” (SCD) are not considered.