Reaction profiling of a set of acrylamide-based human tissue transglutaminase inhibitors.

Journal of Molecular Graphics and Modelling（2018）

引用 5|浏览8

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摘要

QM/MM MD umbrella sampling applied to reaction coordinates driving the inhibitor-protein Michael reaction of acrylamide-based irreversible inhibitors of human tissue transglutaminase.

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关键词

Tissue transglutaminase,Irreversible inhibitors,Molecular docking,Molecular dynamics,Umbrella sampling

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