TABLE 5.
Number of solute-solvent hydrogen bonds calculated for the nonperiodic schizophyllan fragment (system A) and the periodic schizophyllan fragment (system B) at 273 K, 350 K, and 450 K
| System A |
||||||
|---|---|---|---|---|---|---|
| H-bonds |
s [ns−1] |
σ |
||||
| Core | Side | Core | Side | Core | Side | |
| 273 K | 150 (4.2) | 100 (8.3) | −7.50 | −4.26 | 13.6 | 7.8 |
| 350 K | 123 (3.4) | 80 (6.7) | −1.73 | −0.96 | 9.1 | 5.8 |
| 450 K |
115 (3.2) |
64 (5.3) |
−1.40 |
−0.77 |
10.0 |
6.2 |
| system B |
||||||
| H-bonds |
s [ns−1] |
σ |
||||
| Core |
Side |
Core |
Side |
Core |
Side |
|
| 273 K | 111 (3.1) | 101 (8.4) | −1.96 | −0.27 | 9.3 | 5.3 |
| 350 K | 91 (2.5) | 86 (7.2) | −1.13 | −1.04 | 8.6 | 5.5 |
| 450 K | 79 (2.2) | 72 (6.0) | 0.58 | 0.23 | 9.7 | 6.0 |
Distinction is made between the solute donor and acceptor groups that belong to the main chains (core) and to the lateral residues (side). The results are reported as averages over the 5-ns trajectories (H-bonds; between parentheses: corresponding number of hydrogen bonds per glucose unit), together with the corresponding slope of a least squares fit regression line (s; number of hydrogen bonds as a function of time) and standard deviation (σ).