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. Author manuscript; available in PMC: 2022 Jun 28.
Published in final edited form as: J Chem Inf Model. 2021 Jun 3;61(6):3052–3057. doi: 10.1021/acs.jcim.1c00419

Figure 2.

Figure 2.

Analysis of Ca2+-bound N-cTnC ASMD. (A) The PMF ofwildtype N-cTnC obtained at constant NPT using ASMD in 10 stages with 50tps, and a pulling speed of 0.5 Á/ns.The work traces W(£t’ )forthe 50 individual trajectòries in each stage are shown in thin black curves, and the PMF W obtained from the Jarzynski Equality is shown asa thin red curve. A representative structure ofWT N-cTnC [PDB 1AP4] is shown with the pulí path of calcium (dashed yellow line) and highlighted sections corresponding to specific ASMD stages. (B)The RMSDof Ca atoms of N-cTnC (residues 1–89) throughout the entirety of the Jarzynski Averaged trajectory. (C)The RMSD of Ca atoms of loop II N-cTnC (residues 65–76) throughout the entirety of the Jarzynski Averaged trajectory.