Table 3.
Intra- and intermolecular H-bond probabilitiesa
| H-bond | PSM | CHARMM |
Anton |
|
|---|---|---|---|---|
| SSM 45° | SSM 50° | PSM | ||
| Intramolecular | ||||
| O-H:::O-P | 0.99 | 0.99 | 0.99 | 0.98 |
| O-H:::O=P | 0.01 | 0.01 | 0.01 | 0.01 |
| Lipid:lipid | ||||
| N-H:::O=P | 0.02 (0.002) | 0.03 (0.002) | 0.02 (0.002) | 0.02 (0.03) |
| N-H:::O=C | 0.28 (0.01) | 0.29 (0.01) | 0.27 (0.01) | 0.26 (0.01) |
| N-H:::O-C | 0.18 (0.004) | 0.19 (0.007) | 0.19 (0.01) | 0.17 (0.01) |
| Lipid:water | ||||
| N-H:::OH2 | 0.36 (0.01) | 0.35 (0.01) | 0.36 (0.01) | 0.37 (0.002) |
| HOH:::O=C | 1.00 (0.02) | 0.97 (0.02) | 1.00 (0.01) | 1.04 (0.007) |
| HOH:::O-C | 0.65 (0.01) | 0.65 (0.01) | 0.66 (0.01) | 0.69 (0.003) |
a
Standard errors from block averages are given in parentheses for the intermolecular H-bonds; standard errors are <0.001 for the intramolecular cases. Not all totals sum to 1 because of the distance cutoff in the assignment in H-bonds. Conversely, others sum to >1 because an acceptor can H-bond with more than one water molecule.