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. Author manuscript; available in PMC: 2008 Dec 10.
Published in final edited form as: Multiscale Model Simul. 2006;5(4):1227–1247. doi: 10.1137/060663040

Table A.1.

Effect of local conformational coupling on the lowest-frequency normal twisting mode of a 100 bp ideal DNA homopolymer*

Coupled variables ν10 (cm-1) ν1eq (cm-1) ΔC§ (%)
0.189 0.189
Tilt-Roll 0.189 0.189 0.0
Tilt-Twist 0.188 0.188 -0.5
Tilt-Shift 0.189 0.189 0.0
Tilt-Slide 0.189 0.189 0.0
Tilt-Rise 0.189 0.189 0.0
Roll-Twist 0.187 0.187 -1.3
Roll-Shift 0.189 0.189 0.0
Roll-Slide 0.189 0.189 0.0
Roll-Rise 0.189 0.189 0.0
Twist-Shift 0.188 0.188 -0.5
Twist-Slide 0.188 0.188 -0.4
Twist-Rise 0.185 0.197 9.1
Shift-Slide 0.189 0.189 0.0
Shift-Rise 0.189 0.189 0.0
Slide-Rise 0.189 0.189 0.0
Roll-Twist, Twist-Rise 0.187 0.199 11.5
Twist-Slide, Twist-Rise 0.186 0.199 11.0
Roll-Twist, Twist-Slide 0.191 0.191 2.1
Roll-Twist, Twist-Slide, Twist-Rise 0.185 0.197 8.9
*

Dimeric rest state: (θ10,θ20,θ30,θ40,θ50,θ60)=(0°,0°,36°,0,0,3.4).

Frequencies of DNA chains subject to the same global constraints as in Table 3.1.

§

Change in torsional modulus of the restrained duplex subject to given conformational coupling compared to that (C = 2.05 × 10-19 erg-cm) of the unrestrained, ideal molecule with independent fluctuations of base-pair step parameters. See legend to Table 3.1.