手法: molecular dynamics / ソフトェア番号: 2 詳細: The authors state that the starting model for structure calculation was 7JK8. The ligand VCJ was removed from the 7JK8 structure and re-docked using HADDOCK, under new constraints measured in ...詳細: The authors state that the starting model for structure calculation was 7JK8. The ligand VCJ was removed from the 7JK8 structure and re-docked using HADDOCK, under new constraints measured in the present study. The docked structures best agreeing with experiment were further refined by all-atom MD simulations in explicit lipid bilayers to generate the ensemble deposited for this study.
代表構造
選択基準: fewest violations
NMRアンサンブル
コンフォーマー選択の基準: structures with the least restraint violations 計算したコンフォーマーの数: 82 / 登録したコンフォーマーの数: 10