Title : Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity.

Pub. Date : 2006 Jul 13

PMID : 16821887






4 Functional Relationships(s)
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1 The ACHE...sarin and ACHE...acetylcholine (Ach) structures have been optimized using DFT based two-layer ONIOM hybrid calculations. Acetylcholine acetylcholinesterase (Cartwright blood group) Homo sapiens
2 The ACHE...sarin and ACHE...acetylcholine (Ach) structures have been optimized using DFT based two-layer ONIOM hybrid calculations. Acetylcholine acetylcholinesterase (Cartwright blood group) Homo sapiens
3 The ACHE...sarin and ACHE...acetylcholine (Ach) structures have been optimized using DFT based two-layer ONIOM hybrid calculations. Acetylcholine acetylcholinesterase (Cartwright blood group) Homo sapiens
4 An inhibition mechanism during the uptake of sarin inside the ACHE cavity has been proposed from the comparison of the energetics of the ACHE...sarin and ACHE...Ach complexes. Acetylcholine acetylcholinesterase (Cartwright blood group) Homo sapiens