手法: restrained molecular dynamics / ソフトェア番号: 1 詳細: 1) Heating stage: from 100 to 500 K in 4ps. Introduction of experimental restraints at the end of this stage. 2) High temperature stage: 80 ps dynamics at 500K. 3) Cooling stage: From 500 to ...詳細: 1) Heating stage: from 100 to 500 K in 4ps. Introduction of experimental restraints at the end of this stage. 2) High temperature stage: 80 ps dynamics at 500K. 3) Cooling stage: From 500 to 300 K in 40 ps. 4) Equilibration stage: 140 ps dynamics at 300K.
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: 30 / 登録したコンフォーマーの数: 6