Structural Properties of G,T-Parallel Duplexes

Table 4

Percentage (from maximum number possible) of hydrogen bond detected in the different simulations. Partition between different types or pairs (A·T, A-T, G·C⁺, and G-G) is included. ^&The total number of hydrogen bond includes reverse Watson-Crick hydrogen bonds detected in the trajectory.

	% HB Watson-Crick	% HB Hoogsteen	% HB Total
aps-Duplex	97.1 (93.1 A·T* & 99.4 G·C)	—	97.1
ps-Duplex I	—	85.7 (88.2 A-T & 83.5 G-C^+)	85.7
ps-Duplex II	—	52.9 (38.0 A-T & 65.4 G-G)	59.7^&
ps-Triplex I	99.4 (98.6 A·T & 99.8 G·C)	90.9 (80.7 A-T & 99.4 G-C^+)	95.7
ps-Triplex II	96.3 (93.2 A·T* & 98.1 G·C)	73.5 (65.0 A-T & 80.6 G-G)	86.3