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. Author manuscript; available in PMC: 2016 Jun 1.
Published in final edited form as: Proteins. 2015 May 8;83(6):1151–1164. doi: 10.1002/prot.24808

Fig. 9. Comparison of the number of partial rotamer conformations that were computed by PartCR and HOT.

Fig. 9

PartCR and HOT only needed to target a small number of partial rotamer conformations with large error bounds to find the minGMEC. For the design test cases there were as many as 1025 conformations possible for a single design problem. PartCR only needed at most 1078 rotamer partitions to find the minGMEC. Similarly, HOT only needed to compute at most 2577 higher-order terms. Thus, the number of partial conformations needed is only a small fraction (always less than 10−16% for difficult systems) of the total conformational search space. Additionally, the number of partitions and higher-order terms that PartCR and HOT must calculate correlate with each other. This suggests that both algorithms need to do a similar amount of work as the complexity of the CSPD system increases.