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Article

Molecular dynamics study of active-site interactions with tetracoordinate transients in acetylcholinesterase and its mutants.

The Biochemical journal - 1 Feb 2001

Enyedy I J, Kovach I M, Bencsura A

Abstract excerpt

The role of active-site residues in the dealkylation reaction in the P(S)C(S) diastereomer of 2-(3,3-dimethylbutyl)methylphosphonofluoridate (soman)-inhibited Torpedo californica acetylcholinesterase (AChE) was investigated by full-scale molecular dynamics simulations using CHARMM: >400 ps equilibration was followed by 150-200 ps production runs with the fully solvated tetracoordinate phosphonate adduct of the...

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Identifiers

PMID: 11171062
DOI: 10.1042/0264-6021:3530645
PMCID: PMC1221611

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