Data of theoretical modelling of epigenetically modified DNA sequences

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.

数据文件 1：d(GCG) 和 d(ACA) 修饰中心 GC 的局部碱基对参数。剪切、拉伸和扭曲参数以埃（Å）为单位进行测量，而弯曲、螺旋和开启参数则以度（˚）为单位进行测量。
数据文件 2：d(GCG) 和 d(ACA) 修饰中心 GC 的碱基对步长和局部螺旋参数。滑动和 X 位移参数以埃（Å）为单位进行测量，而滚动、扭曲和倾斜参数则以度（˚）为单位进行测量。
数据文件 3：采用不同理论级别（DFT 和 QM/MM，高级层中包含 2bps 或 6bps）获得的 d(GCG) 碱基对参数的比较。剪切、拉伸和扭曲参数以埃（Å）为单位进行测量，而弯曲、螺旋和开启参数则以度（˚）为单位进行测量。
数据文件 4：采用不同理论级别（DFT 和 QM/MM，高级层中包含 2bps 或 6bps）获得的 d(GCG) 碱基对步长参数的比较。滑动、位移和升起参数以埃（Å）为单位进行测量，而倾斜、滚动和扭曲参数则以度（˚）为单位进行测量。
数据文件 5：经过能量最小化后获得的 d(GCG) 中心 GC 对的局部碱基对参数值。剪切、拉伸和扭曲参数以埃（Å）为单位进行测量，而弯曲、螺旋和开启参数则以度（˚）为单位进行测量。
数据文件 6：经过能量最小化后获得的 d(GCG) 碱基对步长参数值。位移、滑动和升起参数以埃（Å）为单位进行测量，而倾斜、滚动和扭曲参数则以度（°）为单位进行测量。
数据文件 7：关键物种的笛卡尔坐标。