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2.1.3 50 ns MD simulation of protein-ligand complexes of representative molecules from clusters of human acetylcholinesterase inhibitors and conformational sampling The poses corresponding to the 9 representative molecular structures associated with families C31, C4, C19, C50, C35, C20, C36, C42, and C23 were extracted from the induced-fit calculations
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References Liu, X
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In addition, the distribution pattern of CGs was also improved by Epitalon supplementation
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