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Molecular simulations of trioctahedral smectites intercalated with a aluminium complex cation

✍ Scribed by D.J. Pruissen; P. Cˇapková; R.A.J. Driessen; H. Schenk


Book ID
108471626
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
873 KB
Volume
165
Category
Article
ISSN
0926-860X

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A 1 ns molecular dynamics simulation of unliganded mouse acetylcholinesterase (AChE) is compared to a previous simulation of mouse AChE complexed with huperzine A (HupA). Several common features are observed. In both simulations, the active site gorge fluctuates in size during the 1 ns trajectory an