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note
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A spherical shell of ∼210 TIP3P water molecules centered around the NNRTI binding pocket was used to solvate each system which was then heated and equilibrated at 300 K for 100 ps prior to the tMD simulation at the same temperature.
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18
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13144282707
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23
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85039466161
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note
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r is the force constant, N is the number of atoms, and trmsd is the target rms deviation which was set to zero.
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24
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