Except for the high EF1% value reached by the optimized frame at 100 ns, both sets of calculations reveal an increasing trend in their EF1% values which can be better evidenced when considering the cumulative EF1% means.
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Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel.
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