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All MD simulations were performed with the program package GROMACS (version 2020.4) 32 using the GROMOS 54a7 force field 33

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[DOI] [PMC free article] [PubMed] [Google Scholar] 34.McMahon M, Itoh K, Yamamoto M, Chanas SA, Henderson CJ, McLellan LI, Wolf CR, Cavin C,Hayes JD