https://www.selleckchem.com/pr....oducts/sar131675.htm
We validate this approach on several test systems including the ligand-bound MUP-1 and HSP90 proteins with buried crystallographic waters removed. We show that our BLUES (NCMC/MD) method enhances water sampling relative to normal MD when applied to these systems. Thus, this approach provides a strategy to improve water sampling in molecular simulations which may be useful in practical applications in drug discovery and biomolecular design.Attention deficit hyperactivity disorder [ADHD] is one of the most common psychiatric disorders o
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