Table 2 Comparison of geometric parameter between crystal structure of PEG[[22] and MD simulation results
From: Molecular dynamics simulations on aqueous two-phase systems - Single PEG-molecules in solution
Parameter | Crystal | MDs |
|---|---|---|
HCH angle [°] | 109,01 | 108,97 |
CCO angle [°] | 109,96 | 109,87 |
COC angle [°] | 115,64 | 115,09 |
OCC angle [°] | 109,49 | 109,87 |
OC distance [Å] | 1,43 | 1,45-1,452 |
CC distance [Å] | 1,48 | 1,54 |
CC dihedral gauche [°] | -74,95 | -73,43-74,18 |
OC dihedral trans [°] | 177,41 | 170,13 |