生体分子認識部位を持つ両親媒性メソゲンの水面上単分子膜におけるタンパク質吸着の分子動力学シミュレーション

抄録

We present an all-atom molecular dynamics simulation study of the streptavidin protein binding at the monolayers composed of biotin-conjugated and biotin-free mesogenic molecules. The results indicated that the binding of the streptavidin to the monolayer was significantly stronger for monolayers composed of biotin-conjugated molecules than for monolayers composed of non-biotin-conjugated molecules. The analysis of the monolayer dynamics during the streptavidin binding also revealed that the dynamic behavior of the molecules composing the monolayers was significantly changed by the introduction of the biorecognition moiety into the mesogenic molecules. Moreover, streptavidin binding to the monolayer impacted the diffusion properties of the water molecules near the monolayer surface.