Seite - 114 - in Charge Transport in DNA - Insights from Simulations

DNAUnderExperimentalConditions TableA.2: Helical parameters of the PolyG DNA species in microhydrated environ- ment in comparison with the values for DNA in bulk solution. Helical parameterswere calculated alongMDsimulations, andmean valueswith standarddeviation are presented for each base-pair step. species rise [nm] twist [°] slide [nm] bpstep complete Dry1 Dry2 complete Dry1 Dry2 complete Dry1 Dry2 G5 1-2 0.338±0.031 0.343±0.031 0.376±0.030 29.3±4.4 32.9±4.0 48.4±6.6 −0.137±0.061 −0.061±0.066 0.096±0.084 2-3 0.338±0.033 0.335±0.031 0.309±0.035 29.0±4.2 35.4±5.0 22.3±4.9 −0.144±0.056 −0.015±0.067 −0.064±0.088 3-4 0.339±0.033 0.326±0.031 0.354±0.033 29.1±4.3 34.5±5.0 46.0±5.3 −0.144±0.056 −0.002±0.062 −0.035±0.083 4-5 0.344±0.034 0.342±0.034 0.283±0.028 29.7±4.5 36.3±5.4 39.4±7.9 −0.142±0.060 −0.029±0.060 −0.040±0.053 G9 1-2 0.334±0.033 0.317±0.025 0.369±0.042 28.9±4.8 28.0±5.0 29.8±7.3 −0.129±0.069 −0.114±0.058 −0.117±0.066 2-3 0.336±0.032 0.330±0.026 0.351±0.056 29.1±4.6 29.6±4.0 34.8±6.1 −0.136±0.063 −0.140±0.043 −0.128±0.050 3-4 0.340±0.031 0.335±0.025 0.343±0.028 29.4±4.1 30.2±3.8 41.5±3.5 −0.145±0.055 −0.153±0.046 −0.005±0.036 4-5 0.340±0.032 0.333±0.028 0.352±0.026 28.7±4.1 30.3±3.8 33.5±3.7 −0.151±0.053 −0.160±0.051 0.016±0.037 5-6 0.338±0.031 0.331±0.025 0.288±0.055 28.9±3.9 30.0±4.3 26.9±3.5 −0.148±0.051 −0.165±0.048 0.140±0.040 6-7 0.339±0.031 0.328±0.026 0.357±0.056 28.9±3.9 28.9±4.0 68.0±30.1 −0.150±0.049 −0.162±0.049 0.226±0.172 7-8 0.342±0.033 0.330±0.026 0.211±0.052 29.0±4.2 30.9±5.1 45.2±27.0 −0.146±0.055 −0.125±0.065 0.038±0.143 8-9 0.346±0.033 0.321±0.026 0.233±0.200 29.2±4.2 29.3±4.3 −7.5±23.6 −0.142±0.055 −0.114±0.065 −0.267±0.113 G13 1-2 0.334±0.032 0.325±0.027 0.338±0.059 29.0±4.2 28.5±3.8 40.4±11.7 −0.122±0.063 −0.144±0.048 0.161±0.105 2-3 0.339±0.033 0.333±0.025 0.261±0.090 29.2±4.2 28.8±4.1 31.5±8.0 −0.142±0.056 −0.154±0.042 0.060±0.071 3-4 0.342±0.034 0.335±0.025 0.298±0.034 29.2±4.2 29.4±4.9 31.0±5.9 −0.147±0.056 −0.154±0.049 0.143±0.098 4-5 0.341±0.033 0.332±0.026 0.354±0.034 29.3±4.2 28.7±4.1 46.3±4.0 −0.144±0.056 −0.165±0.051 0.111±0.062 5-6 0.340±0.032 0.328±0.027 0.312±0.028 29.3±4.5 28.8±4.0 30.8±4.0 −0.140±0.059 −0.173±0.053 0.024±0.056 6-7 0.341±0.032 0.324±0.025 0.372±0.031 29.2±4.0 28.5±4.6 48.7±3.8 −0.145±0.054 −0.172±0.052 0.114±0.048 7-8 0.341±0.033 0.321±0.025 0.319±0.024 29.3±4.2 27.4±3.8 31.7±4.5 −0.144±0.057 −0.170±0.044 0.031±0.040 8-9 0.341±0.032 0.322±0.025 0.324±0.030 29.2±4.1 28.3±4.2 35.1±5.7 −0.144±0.051 −0.171±0.040 0.007±0.048 9-10 0.338±0.033 0.325±0.026 0.315±0.027 29.0±4.2 29.1±3.9 33.7±4.9 −0.142±0.054 −0.173±0.036 −0.041±0.063 10-11 0.346±0.033 0.340±0.028 0.324±0.032 29.5±4.1 28.7±3.8 33.1±7.4 −0.145±0.054 −0.157±0.046 −0.083±0.090 11-12 0.348±0.036 0.345±0.028 0.360±0.043 30.0±4.1 37.6±5.9 32.0±4.7 −0.133±0.059 −0.056±0.056 −0.089±0.089 12-13 0.343±0.034 0.306±0.028 0.408±0.065 31.4±5.2 26.0±6.4 29.4±5.0 −0.076±0.105 −0.014±0.064 −0.028±0.058 114