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. 2021 Jul 1;32(14):1306–1319. doi: 10.1091/mbc.E20-12-0794

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© 2021 Baratam, Jha, and Srivastava. “ASCB®,” “The American Society for Cell Biology®,” and “Molecular Biology of the Cell®” are registered trademarks of The American Society for Cell Biology.

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FIGURE 8: — Well-tempered metadynamics setup with docking region for IP₃ (ligand) biased toward the VL1 and VL3 loop region (A1), toward the VL1 and VL4 loop region (B1), and with no bias toward any loop region (C1). The free energy landscapes for the three systems are shown in panels A2, B2, and C2, respectively. The lowest energy configurations are picked from the lowest basin and region free energy difference of <2k_BT from the minimum basin.