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Short replicated simulations of sB-PRs bound to NF.

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posted on 31.01.2014, 03:49 by Dinler A. Antunes, Maurício M. Rigo, Marialva Sinigaglia, Rúbia M. de Medeiros, Dennis M. Junqueira, Sabrina E. M. Almeida, Gustavo F. Vieira

Average and Standard Deviation of the Root Mean Square Deviation (RMSD) for five independent 10 ns simulations of four different subtype B proteases (sB-PRs) bound to Nelfinavir (NF). Greater divergence is observed for sB-V32E, since two of its replicates presented a change to an open conformation of the flaps. Equilibration stages (before 2,500 ps) are not represented. Independent trajectories of each simulation can be observed in Figure S2.