Seite - 117 - in Charge Transport in DNA - Insights from Simulations

APPENDIXB CT inMicrohydratedDNA B.1 HelicalParameters -CompleteOverview TableB.1: Inter-base-pairhelicalparametersof all investigatedDNAsequences.Mean values for the seven innermost base pairs obtained along 15nsMDtrajec- tories. DNA Env. Shift [Å] Slide [Å] Rise [Å] Tilt [◦] Roll [◦] Twist [◦] AA Full −0.09 −0.73 3.36 −0.80 0.93 33.20 Dry1 −0.12 −0.11 3.28 −1.06 6.61 33.80 Dry2 0.08 0.84 2.93 −1.80 13.00 27.98 AG Full −0.09 −0.88 3.38 −0.60 2.90 32.04 Dry1 −0.31 −0.59 3.34 −1.92 10.46 33.06 Dry2 −0.58 −1.01 3.42 −3.29 17.70 31.94 AT Full 0.03 −0.81 3.29 0.00 5.71 30.97 Dry1 0.07 −0.71 3.23 −0.36 12.77 30.42 Dry2 −0.62 0.76 2.81 3.18 13.26 39.74 GG Full −0.13 −1.47 3.39 −0.51 4.60 29.00 Dry1 −0.11 −1.53 3.36 −0.66 13.69 29.84 Dry2 −0.17 −1.55 3.39 −0.40 15.96 31.11 GC Full −0.03 −0.40 3.35 −0.13 4.37 32.79 Dry1 −0.10 0.68 3.34 −0.71 −2.83 37.41 Dry2 −0.35 1.42 3.43 −3.07 −8.59 39.05 GT Full 0.09 −0.69 3.34 0.58 5.43 31.65 Dry1 0.11 −0.81 3.27 0.61 15.46 29.83 Dry1 0.12 −0.91 3.34 0.61 17.73 31.82 117