Table 4 Mean HBS at the M06-2X/6-31 + G(d) level of theory
From: Hydrogen bonding patterns and cooperativity in polyproline II helical bundles
HBS (kcal·mol−1) | Interface | Number of Layers | |||
|---|---|---|---|---|---|
2 | 3 | 4 | 5 | ||
CO···HN | ab | −5.86 | −7.58 | −8.24 | −8.56 |
bc | - | −7.40 | −10.03 | −11.06 | |
cd | - | - | −8.27 | −11.27 | |
CO···HαCα Front | ab | −2.40 | −2.86 | −3.05 | −3.15 |
bc | - | −2.96 | −3.67 | −3.97 | |
cd | - | - | −3.19 | −3.98 | |
CO···HN + HαCα Front | ab | −6.72 [−8.27] | −8.49 [−10.44] | −9.20 [−11.30] | −9.55 [−11.71] |
bc | - | −8.19 [−10.35] | −10.94 [−13.69] | −12.07 [−15.03] | |
cd | - | - | −9.17 [-11.46] | −12.31 [−15.25] | |
CO···HαCα Inner | ab | −0.57 | −0.85 | −0.96 | −1.01 |
bc | - | −0.60 | −0.98 | −1.14 | |
cd | - | - | −0.77 | −1.18 | |
CO···HαCα Outer | ab | −0.27 | −0.19 | −0.16 | −0.14 |
bc | - | −0.26 | −0.29 | −0.33 | |
cd | - | - | −0.41 | −0.56 | |
CO···(Hα)2Cα Inner+Outer | ab | −2.87 [-0.84] | −3.61 [−1.04] | −3.93 [−1.11] | −4.12 [−1.16] |
bc | - | −3.58 [−0.86] | −4.89 [−1.27] | −5.53 [−1.47] | |
cd | - | - | −4.22 [−1.18] | −5.92 [−1.75] | |
Sum | ab | −35.49 (76%) | −44.80 (87%) | −48.58 (93%) | −50.54 (96%) |
bc | - | −43.51 (83%) | −58.43 (99%) | −64.86 (109%) | |
cd | - | - | −49.36 (93%) | −67.00 (113%) | |
