TABLE 3.
Coulombic, Lennard-Jones, and proper dihedral energies (± SD) for the hydrogen-bonded conformations of sphingomyelin described in the text. Energies were averaged over the lifetimes of the conformers. Temperature was 288 K, and pressure 1 bar
| Hydrogen-bonded conformation | Coulombic energy [kJ/mol] | Lennard-Jones interactions [kJ/mol] | Coulombic interactions with water [kJ/mol] | Proper dihedrals [kJ/mol] | Total energy [kJ/mol] |
|---|---|---|---|---|---|
| A | −600 (±51) | −10 (±15) | −660 (±120) | 26 (±7) | −1244 (±193) |
| B | −600 (±70) | −50 (±15) | −660 (±110) | 29 (±6) | −1281 (±201) |
| C | −540 (±47) | −40 (±10) | −670 (±60) | 25 (±7) | −1225 (±124) |
| D | −600 (±33) | −40 (±15) | −600 (±90) | 31 (±7) | −1209 (±145) |
| E | −600 (±20) | −26 (±16) | −530 (±80) | 32 (±5) | −1124 (±121) |
| F | −620 (±50) | −40 (±15) | −630 (±130) | 35 (±8) | −1255 (±203) |
| G | −600 (±52) | −30 (±17) | −610 (±63) | 25 (±6) | −1215 (±138) |
| G* | −620 (±43) | −45 (±15) | −610 (±120) | 26 (±6) | −1249 (±184) |