Fig 8. Slide, Roll and Twist values generated by Parmbsc0εζOLI and CHARMM36 for individual complementary dinucleotide steps, versus the facing phosphate combinations.
The mean values of Slide, Roll and Twist were calculated over the MDs for each of the 36 complementary dinucleotides of the four dodecamers, categorized according to the BI•BI (grey squares), BI•BII|BII•BI (green circles) and BII•BII (violet triangles) combinations of their facing phosphate groups. The data were extracted from P-MDs and C-MDs, and time-averaged for each conformational combination. The standard deviations are 0.6 for slide, ~7° for roll and 6° for twist, with both force-fields. The correlation coefficients are 0.84 (P-slide versus C-slide), 0.90 (P-roll versus C-roll) and 0.78 (P-twist versus C-twist). The diagonal lines correspond to y = x.