Table 6.

Solvent accessible surface areas (SASA), hydration numbers and solvation energies of the nucleic acid duplexes, the backbone and the bases averaged over the final 9 ns of the simulation.

	DD	DR	RD	RR
SASA
Strand I&II	2929.8 ± 2.2	2929.6 ± 2.7	2931.6 ± 4.7	2978.8 ± 11.8
Strand I&II – backbone	2402.1 ± 0.8	2427.1 ± 1.4	2408.6 ± 1.6	2414.6 ± 4.5
Strand I&II – base	527.7 ± 2.0	502.5 ± 2.6	523.1 ± 4.0	564.1 ± 12.6
Major groove	172.5 ± 1.1	234.1 ± 1.8	223.9 ± 2.2	306.3 ± 9.8
Minor groove	101.3 ± 1.6	136.9 ± 1.8	106.8 ± 0.8	132.2 ± 3.1
Hydration number
Strand I&II	171.0 ± 0.2	179.7 ± 0.2	175.8 ± 0.4	187.8 ± 0.7
Strand I&II – backbone	142.3 ± 0.1	146.3 ± 0.1	144.6 ± 0.2	150.3 ± 0.2
Strand I&II – base	49.3 ± 0.1	52.6 ± 0.2	49.6 ± 0.3	57.8 ± 0.9
Major groove	19.9 ± 0.1	22.2 ± 0.1	23.0 ± 0.1	28.6 ± 0.7
Minor groove	19.4 ± 0.1	20.1 ± 0.1	18.2 ± 0.1	20.3 ± 0.3
Solvation energy
Strand I&II	−3930.5 ± 5.6	−3973.8 ± 6.5	−3977.0 ± 5.6	−4220.4 ± 24.7
Strand I&II – backbone	−3643.5 ± 4.6	−3775.2 ± 7.5	−3840.8 ± 5.4	−4051.9 ± 14.6
Strand I&II – base	−287.0 ± 5.7	−198.6 ± 4.5	−136.1 ± 6.6	−168.5 ± 11.8