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. Author manuscript; available in PMC: 2018 Oct 19.
Published in final edited form as: J Phys Chem B. 2017 Oct 4;121(41):9557–9565. doi: 10.1021/acs.jpcb.7b08320

Fig. 2.

Fig. 2

Comparison of LES and SMD trajectories of PPi escape from the protein matrix. The gray small spheres are PPi sampled in a LES trajectory. The red-gray stick models follow the SMD trajectory. Note that the PPi in the LES simulation did not leave the protein to the same extent shown in the SMD trajectory. However, The SMD trajectory overlaps with the LES trajectory until it exits from contact with the protein matrix.