Table 6.

Sequence-dependent dinucleotide force constants associated with the deformation of a single helical degree of freedom, computed from parmbsc0 and CHARMM27 simulations

parmbsc0	Twist	Tilt	Roll	Shift	Slide	Rise
AA	0.028	0.037	0.020	1.72	2.13	7.64
AC	0.036	0.038	0.023	1.28	2.98	8.83
AG	0.028	0.037	0.019	1.40	1.78	7.04
AT	0.031	0.035	0.022	1.05	3.77	9.34
CA	0.015	0.025	0.016	1.05	1.80	6.30
CC	0.026	0.042	0.020	1.43	1.57	7.86
CG	0.014	0.026	0.016	1.05	1.91	6.11
GA	0.024	0.038	0.020	1.32	1.88	8.48
GC	0.022	0.036	0.026	1.18	2.59	9.47
TA	0.018	0.019	0.015	0.64	1.25	6.08
CHARMM27
AA	0.043	0.044	0.022	2.45	3.56	9.47
AC	0.034	0.034	0.025	1.55	3.33	8.31
AG	0.036	0.045	0.022	2.00	2.82	9.35
AT	0.032	0.032	0.023	1.21	3.49	7.32
CA	0.032	0.027	0.018	1.60	2.19	6.71
CC	0.030	0.043	0.021	1.53	1.74	8.96
CG	0.032	0.024	0.017	1.82	2.48	6.64
GA	0.040	0.041	0.024	2.27	3.40	10.12
GC	0.027	0.031	0.028	1.70	4.79	9.43
TA	0.036	0.021	0.015	0.93	1.52	6.61

Values for a particular base pair step are diagonal entries of its stiffness matrix [see Equation (5)]. Values reported in the table are averages over all the steps of the same dinucleotide sequence. The rotational values are in kcal/mol deg² and translational ones are in kcal/mol Ų.