TY - DATA T1 - Data of theoretical modelling of epigenetically modified DNA sequences PY - 2015/04/17 AU - Alexandra Teresa Pires Carvalho AU - Maria Leonor Gouveia AU - Charan Raju Kanna AU - Sebastian K. T. S. Wärmländer AU - Jamie Platts AU - Shina Caroline Lynn Kamerlin UR - https://f1000.figshare.com/articles/dataset/Data_of_theoretical_modelling_of_epigenetically_modified_DNA_sequences/1310448 DO - 10.6084/m9.figshare.1310448.v1 L4 - https://ndownloader.figshare.com/files/1908240 L4 - https://ndownloader.figshare.com/files/1908241 L4 - https://ndownloader.figshare.com/files/1908242 L4 - https://ndownloader.figshare.com/files/1908243 L4 - https://ndownloader.figshare.com/files/1908244 L4 - https://ndownloader.figshare.com/files/1908245 L4 - https://ndownloader.figshare.com/files/1908246 KW - epigenetics KW - DNA Modifications KW - dna methylation KW - Density Functional KW - theory KW - Hybrid QM/MM Calculations KW - DNA Model Systems KW - Genetics N2 - Data file 1Local base pair parameters for the central GC in d(GCG) and d(ACA) modifications. The shear, stretch and stagger parameters are measured in Å, and the buckle, propeller and opening parameters are measured in ˚. Data file 2Base pair step and local helical parameters for the central GC in d(GCG) and d(ACA) modifications. The slide and X-displacement parameters are measured in Å, and the roll, twist and inclination parameters are measured in ˚. Data file 3Comparison between the obtained base pair parameters for the d(GCG) using different levels of theory (DFT and the QM/MM with 2bps or 6bps in the high level layer). The shear, stretch and stagger parameters are measured in Å, and the buckle, propeller and opening parameters are measured in ˚. Data file 4Comparison between the obtained base step parameters for the d(GCG) using different levels of theory (DFT and the QM/MM with 2bps or 6bps in the high level layer). The slide, shift and rise parameters are measured in Å, and the tilt, roll and twist parameters are measured in ˚. Data file 5Values of local base pair parameters of central GC pair of d(GCG) obtained after energy minimization. The shear, stretch and stagger parameters are measured in Å, and the buckle, propeller and opening parameters are measured in ˚. Data file 6Values of base pair step parameters of d(GCG), obtained after energy minimization. The shift, slide and rise parameters are measured in Å, and the tilt, roll and twist parameters are measured in °. Data file 7Cartesian coordinates of key species.   ER -