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. For a moderate system size such as the entire CD4-D1 domain with 1021 atoms, convergence of conformational entropy of both the free and bound states is only observed in the later stage of the 8-ns trajectory segments
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. Upon dimer formation, the higher pail of the groove, formed by the helix-loop-heiix motif and the rest of the protein (and which traps Tip^sup 461^, was partly fixed by the other monomer via several salt bridges, thus bumpering solvent-accessibility to the indole moiety
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