Title : A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations.

Pub. Date : 2015

PMID : 25874456






1 Functional Relationships(s)
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1 We present data from quantum mechanics/molecular mechanics (QM/MM) and 80 classical molecular dynamics (MD) simulations of the apo and soman-adducted forms of hAChE to investigate the effects on the dynamics and protein structure when the catalytic Serine 203 is phosphonylated. Serine acetylcholinesterase (Cartwright blood group) Homo sapiens