Table 3. Chitosan Chain Reduced Energy Dataa.
| Q | Φ |
|
|
|
|
|||||
|---|---|---|---|---|---|---|---|---|---|---|
| chitosanl | 42 | 5.18 | –779 (22) | –490 (2) | 363 (9) | –220 (3) | ||||
| chitosant | 21 | 5.81 | –359 (59) | –386 (4) | 133 (9) | –165 (22) | ||||
| chitosanh | 7 | 6.24 | –160 (35) | –332 (4) | 80 (3) | –90 (12) | ||||
| (*) | 0 | 6.46 | –10 | –295 | –4 | –72 |
a
Q is the chain
total charge (in e) and Φ is the chain volume computed from
monomer unit volumes (in nm–3). The reduced energies 
, 
, 
and 
correspond to the solute/solvent polarization,
solute/solvent nonpolar, chain intramolecular Coulombic, and chain
intramolecular polarization energies, respectively, averaged over
the replica sets. In parentheses, the standard deviation to the mean
value corresponding to each replica set. (*): linear extrapolation
of chain data wrt Q (the Pearson coefficient are
all larger than 0.97 for the three energies). All data in kcal mol–1 nm–3.