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A customized MM3 force field in the molecular modeling package MacroModel, Schrodinger Inc. (see http://www.schrodinger.com). The MM3 program itself is available to all users from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144.
-
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45
-
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0141636429
-
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note
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A 9/5 helix is structurally equivalent and simply requires referencing a dihedral ange in excess of 180°.
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47
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0141636428
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note
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A list of the specific intensities and unit cell structures are provided in the supplementary documentation.
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Refinement of these data is complicated by the presence of a large percentage of disordered polymer and/or the helical phase.
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0141859982
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± clans.
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58
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0141636425
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note
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±, and c, the C-Si torsion angle set points points were >175, 175-160, 75-40, 40-10, and >10°, respectively.
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