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more..
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note
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The average χ values for individual quartets (calculated along the entire trajectory) were 201° for the 5′ terminal quartet, 242° for 3′ terminal quartet, and 228° for the inner quartets. The corresponding values in the crystal structure are around 238° for the 5′ terminal quartet and around 250° for the other quartets.
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73
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0345308816
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note
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A very fast and concerted change of two angles occurred: the γ torsion changed from 55° to 190° and a from ca. 290° to 110°.
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74
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0344877648
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note
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+ + 4G), thus obtaining numbers comparable to base stacking energies in other nucleic acid structures.
-
-
-
-
75
-
-
0344877647
-
-
note
-
10
-
-
-
-
76
-
-
0344014580
-
-
note
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14
-
-
-
-
78
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-
0344445861
-
-
note
-
28
-
-
-
-
79
-
-
0345631645
-
-
and references therein
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Šponer, J.; Burda, J. V.; Sabat, M.; Leszczynski, J.; Hobza, P. J. Phys. Chem. A 1998, 102, 5951-5957 and references therein.
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Šponer, J.1
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Sabat, M.3
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Hobza, P.5
-
80
-
-
0344877645
-
-
note
-
+" simulation, where once one of the outer cations tested a position outside the channel entrance. The whole event, however, took just 5 ps.
-
-
-
-
81
-
-
0344877646
-
-
note
-
In fact, the first guanine residue in the crystal is anti (χ = 135°) while it should be syn. This has been swiftly repaired in both simulations by switching to the genuine syn arrangement (χ ca. 45°).
-
-
-
-
82
-
-
0344014578
-
-
note
-
This means a range of closest interphosphate distances in structures averaged over three subsequent 0.5-ns intervals in both simulations, starting at 0.5 ns.
-
-
-
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83
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0023747146
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Tinoco I., Jr.5
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0031469736
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87
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0344877643
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The rmsd's were calculated for structures averaged over the last 0.5 ns
-
The rmsd's were calculated for structures averaged over the last 0.5 ns.
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88
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