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Molecular dynamics simulations and binding energy calculation identify functionally relevant changes in Cas9 activity. (A) Root Mean Square Deviation (RMSD) of SaCas9 with or without its sgRNA over 100 ns simulations. (B) Root Mean Square Fluctuation (RMSF) of SaCas9 with or without its sgRNA. (BH bridge helix, WED wedge domain, PID PAM interacting domain). (C) G binding values at position 10 of SaCas9 comparing the nuclease (D10) to the nickase (A10).
