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After completing the MD simulations, MMPBS (Molecular Mechanics Poisson-Boltzmann Surface Area) calculations were performed to determine the free energies of the three systems (Liu and Hou 2016)
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10.1089/neu.2009.1120 56 FuP.YuanQ.SunY.WuX.DuZ.LiZ.et al (2020)
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