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Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design

Crystal structures of acetylcholinesterase complexed with ligands are compared with side-chain conformations accessed by native acetylcholinesterase in molecular dynamics (MD) simulations. Several crystallographic conformations of a key residue in a specific binding site are accessed in a simulation...

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Hlavní autoři: Xu, Yechun, Colletier, Jacques Ph., Jiang, Hualiang, Silman, Israel, Sussman, Joel L., Weik, Martin
Médium: Artigo
Jazyk:Inglês
Vydáno: Cold Spring Harbor Laboratory Press 2008
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC2271175/
https://ncbi.nlm.nih.gov/pubmed/18359854
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1110/ps.083453808
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