Page - 113 - in Charge Transport in DNA - Insights from Simulations

A.2Effect ofLowHydrationandDecreased IonContent HelicalParameters inMicrohydratedDNA TableA.1: Helical parameters of the PolyA 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 A5 1-2 0.328±0.029 0.326±0.030 0.252±0.058 32.7±6.1 35.3±5.7 −31.6±22.9 −0.047±0.062 0.020±0.039 −0.079±0.102 2-3 0.339±0.031 0.334±0.029 0.216±0.102 34.2±5.1 34.7±5.8 34.7±14.0 −0.055±0.057 0.010±0.038 0.007±0.096 3-4 0.339±0.030 0.346±0.028 0.194±0.082 34.1±4.7 39.6±4.4 37.9±30.6 −0.063±0.055 0.003±0.041 0.162±0.060 4-5 0.333±0.029 0.332±0.024 0.551±0.092 33.2±4.6 36.7±3.6 59.9±32.6 −0.081±0.054 −0.017±0.041 0.222±0.115 A9 1-2 0.328±0.030 0.328±0.034 0.289±0.085 33.2±6.4 30.1±4.1 30.3±21.7 −0.036±0.063 0.041±0.039 0.114±0.063 2-3 0.336±0.032 0.349±0.030 0.418±0.087 33.9±5.3 40.4±4.5 61.0±18.1 −0.052±0.059 0.035±0.035 0.161±0.116 3-4 0.339±0.032 0.321±0.026 0.376±0.033 33.6±5.2 35.6±4.5 60.2±13.3 −0.069±0.057 0.005±0.039 0.217±0.147 4-5 0.336±0.030 0.325±0.026 0.263±0.044 33.6±4.7 35.0±4.6 11.7±17.5 −0.072±0.056 −0.023±0.050 −0.102±0.130 5-6 0.334±0.030 0.324±0.027 0.282±0.030 33.7±4.5 37.5±4.8 31.5±5.5 −0.075±0.053 −0.017±0.044 0.102±0.058 6-7 0.335±0.031 0.321±0.026 0.352±0.050 33.9±4.7 36.0±4.5 58.0±9.3 −0.068±0.055 −0.023±0.041 0.224±0.116 7-8 0.343±0.031 0.326±0.026 0.280±0.050 33.9±4.6 34.2±5.3 28.0±9.5 −0.070±0.054 −0.013±0.047 0.097±0.046 8-9 0.329±0.029 0.330±0.027 0.437±0.061 34.6±4.3 38.9±5.0 54.1±14.6 −0.082±0.052 −0.005±0.051 0.110±0.070 A13 1-2 0.328±0.029 0.315±0.028 0.314±0.088 31.8±6.0 29.1±4.8 86.1±76.8 −0.053±0.064 0.044±0.039 0.037±0.219 2-3 0.336±0.032 0.340±0.029 0.271±0.063 33.6±5.2 39.0±4.8 28.8±15.1 −0.061±0.061 0.036±0.035 −0.048±0.092 3-4 0.339±0.033 0.325±0.027 0.293±0.087 33.0±5.0 34.5±5.1 38.5±18.7 −0.068±0.059 −0.003±0.042 −0.072±0.111 4-5 0.337±0.033 0.332±0.027 0.332±0.059 33.3±4.9 37.8±5.0 47.1±9.1 −0.073±0.060 −0.010±0.044 −0.001±0.050 5-6 0.334±0.031 0.323±0.026 0.324±0.026 32.6±4.5 35.4±4.6 32.5±4.0 −0.079±0.058 −0.020±0.046 0.053±0.057 6-7 0.335±0.031 0.320±0.026 0.360±0.038 32.8±4.9 36.1±5.2 44.0±8.6 −0.077±0.058 −0.022±0.047 0.084±0.100 7-8 0.335±0.031 0.316±0.025 0.328±0.027 33.5±4.5 35.4±5.2 34.8±4.7 −0.075±0.058 −0.029±0.048 0.010±0.052 8-9 0.334±0.030 0.317±0.025 0.345±0.029 32.5±4.4 36.3±4.5 45.2±4.3 −0.084±0.052 −0.032±0.048 0.078±0.049 9-10 0.335±0.031 0.312±0.025 0.272±0.034 32.9±5.0 34.5±4.6 14.6±4.4 −0.081±0.057 −0.030±0.045 0.040±0.097 10-11 0.335±0.030 0.326±0.025 0.376±0.031 33.4±4.6 37.0±4.5 43.2±3.5 −0.077±0.057 −0.018±0.044 0.073±0.046 11-12 0.335±0.030 0.325±0.027 0.365±0.029 32.7±4.6 35.4±3.9 47.5±3.8 −0.081±0.053 −0.015±0.043 0.021±0.047 12-13 0.330±0.030 0.365±0.035 0.301±0.035 33.6±4.6 56.5±5.0 31.4±5.0 −0.080±0.054 0.101±0.050 0.043±0.065 113