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. Author manuscript; available in PMC: 2012 Nov 10.
Published in final edited form as: J Comput Chem. 2009 Sep;30(12):1923–1945. doi: 10.1002/jcc.21188

Figure 4.

Figure 4

Reduction by elimination of rotamers and rotamer pairs. While elimination of rotamers brings explicit reduction of the problem size, elimination of rotamer pairs will be implicitly represented by pair flags. Rotamer eliminations in (c) were made consistent with bounds of Figure 3.

Figure (a). Original subproblem.

Figure (b). Rotamer-pair elimination.

Figure (c). Rotamer elimination.