ブラウン動力学法によるタンパク質-リガンド複合体予測構造の評価.インフルエンザノイラミニターゼと阻害剤の複合体のシュミレーション

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The prediction of protein-ligand complex structures plays an important role in structures based drug design.In this study,evaluations of predicted protein-ligand structures by using Brownian dynamics simulations were carried out.The complex strycture were generated by computational docking trials,which were frequently used in actual drug design.From the obtained complex structures,"correct answer"which reproduced the experimental structure and"incorrent answers"which were different from crystal structure were selected,and simulations of them were carried out.The complex between influenza A virus neuraminidase and its inhibitor was used as test set for the test calculations. For"incorret answers",the 3D structures were broken by the simulations,and the results seem to be caused by instabilities of the predicted structures.
東北薬科大学の論文