Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations

Wasinee Khuntawee,Thanyada Rungrotmongkol,Peter Wolschann,Piamsook Pongsawasdi,Nawee Kungwan,Hisashi Okumura,Supot Hannongbua

Carbohydrate Polymers（2016）

引用 14|浏览18

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摘要

•Replica exchange MD can describe the conformational changes of CD10.•The glycam06 is reliable for describing the flip of glucose subunit.•The conformation behavior of CD10 in term of temperature change is reported.

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关键词

Large-ring cyclodextrin,ɛ-Cyclodextrin,Replica exchange molecular dynamics,Conformational changes

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