Table VII.
Subtotals and Totals of the Contributions Made by the Covalent and Noncovalent Terms to the Potential Energy (kJ mol −1) of the Different α- and β-peptide Systems Described in Table II During 10 ns of MD Simulation with the 53A6 GROMOS Force Field7
|
uu |
uu |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Noncov. |
Noncov. |
vv |
uu + uv + v |
||||||||
| Peptide | Cov. total | ele | W | Total | Total | ele | ele | Total | uu + uv Total | Noncov. Total | Total |
| αMO— | 139 (17) | 77 (25) | −83 (11) | −6 (24) | 133 (27) | −1323 (67) | −149 (21) | −1472 (63) | −1339 (58) | −29116 (146) | −30454 (143) |
| αMOH | 133 (16) | −29 (17) | −87 (10) | −116 (18) | 17 (18) | −884 (55) | −156 (19) | −1040 (51) | −1023 (50) | −29518 (149) | −30541 (145) |
| αWO— | 134 (16) | 114 (28) | −86 (11) | 28 (28) | 161 (29) | −1561 (82) | −75 (23) | −1637 (76) | −1475 (66) | −76261 (209) | −77736 (202) |
| αWOH | 133 (16) | −25 (17) | −87 (10) | −112 (18) | 21 (20) | −944 (61) | −98 (21) | −1043 (55) | −1022 (52) | −76660 (209) | −77682 (202) |
| βMO— | 102 (13) | −608 (31) | −62 (12) | −670 (27) | −569 (29) | −150 (18) | −683 (62) | −683 (62) | −1251 (45) | −21645 (132) | −22896 (127) |
| βMOH | 104 (14) | −507 (23) | −66 (10) | −573 (20) | −469 (24) | −158 (17) | −602 (46) | −602 (62) | −1071 (36) | −22838 (132) | −23908 (128) |
| βWO— | 104 (13) | −582 (33) | −66 (11) | −647 (27) | −544 (33) | −99 (19) | −741 (69) | −741 (69) | −1285 (49) | −58774 (180) | −60058 (177) |
| βWOH | 105 (14) | −488 (23) | −69 (11) | −556 (21) | −452 (24) | −111 (19) | −470 (58) | −470 (58) | −1033 (42) | −61595 (193) | −62627 (189) |
The rmsf of each value is given in brackets. The covalent and other intrasolvent molecule contributions to the solvent energy are zero. “uu” refers to the intrasolute interactions, “uv” to the solutesolvent interactions, and “vv” to the solvent–solvent interactions.