タイプ: Bruker ARX / 製造業者: Bruker / モデル: ARX / 磁場強度: 500 MHz
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解析
ソフトウェア
名称
バージョン
分類
X-PLOR
3.1
モデル構築
X-PLOR
3.1
精密化
X-PLOR
3.1
位相決定
NMR software
名称
バージョン
開発者
分類
X-PLOR
3.1
BRUNGER
精密化
X-PLOR
構造決定
精密化
手法: MD, SIMULATED ANNEALING / ソフトェア番号: 1 詳細: A TOTAL OF 50 INITIAL STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROGRAM AS SUPPLIED WITH X-PLOR 3.1. THE FINAL 20 STRUCTURES WITH THE LOWEST OVERALL ENERGIES AND FEWEST ...詳細: A TOTAL OF 50 INITIAL STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROGRAM AS SUPPLIED WITH X-PLOR 3.1. THE FINAL 20 STRUCTURES WITH THE LOWEST OVERALL ENERGIES AND FEWEST VIOLATIONS OF NOE AND DIHEDRAL RESTRAINTS WERE ENERGY MINIMIZED IN X-PLOR USING THE CHARMM FORCEFIELD [BROOKS ET AL. (1983) J. COMPUT. CHEM., VOL. 4 187-217.]
NMRアンサンブル
コンフォーマー選択の基準: LOW E AND FEW VIOLATIONS OF EXPERIMENTAL RESTRAINTS 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 15