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. 2018 Oct 11;115(10):1895–1905. doi: 10.1016/j.bpj.2018.10.004

Figure 5.

Figure 5

aMD/RDC refinement of protein conformational ensemble. (a) Schematic of the aMD/RDC ensemble calculation protocol developed in this work. A preliminary pool of structures is generated by aMD and subsequently filtered to maximize the agreement between experimental and back-calculated RDCs. The ensemble size (i.e., the number of conformers in the ensemble) is increased until the minimal R-factor is reached. (b) R-factor versus ensemble size for the aMD/RDC ensemble refinement of apo Alkbh5. A 20-member ensemble is required to fit the experimental RDCs.