Title : Protein-Drug Interactions with Effective Polarization in Polarizable Water: Oxime Unbinding from AChE Gorge.

Pub. Date : 2015 Nov 12

PMID : 26468911






1 Functional Relationships(s)
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1 We present oxime (HI-6) unbinding from the active site gorge of AChE, known to be strongly influenced by intermolecular cation-pi, hydrogen bridge (HB) and water bridge (WB) interactions and by molecular simulations with effective polarization in polarizable mean-field model of TIP3P water. asoxime chloride acetylcholinesterase (Cartwright blood group) Homo sapiens