溶液NMR / 理論モデル / MOLECULAR DYNAMICS CONFIRMED BY BA CALCULATION OF EXPERIMENTAL NMR PA
Model details
50 NANOSECOND FREE MOLECULAR DYNAMICS SIMULATION WITH EXPLIC INCLUSION OF WATER MOLECULES AND IONS ...50 NANOSECOND FREE MOLECULAR DYNAMICS SIMULATION WITH EXPLIC INCLUSION OF WATER MOLECULES AND IONS AND A FORCE-FIELD DERIVED FOR CARBOHYRDRATES. THE DERIVED PDB STRUCTURE WAS THE AVERAGE CONFORMAT OBSERVED DURING THE MOLECULAR DYNAMICS SIMULATION
AVERAGE CONFORMATION FROM A 50 NAN MOLECULAR DYNAMICS TRAJECTORY THAT EXPLICIT SOLVENT WATER AND CHARGE SODIUM IONS. THE 1-3 AND 1-4 LINKA FIXED AT (50.78, 9.78) AND (47.98, RESPECTIVELY USING THE H1-C1-OX-HX NOMENCLATURE
手法: MOLECULAR DYNAMICS CONFIRMED BY BA CALCULATION OF EXPERIMENTAL NMR PA ソフトェア番号: 1
NMRアンサンブル
コンフォーマー選択の基準: AVERAGE CONFORMATION FROM A 50 NAN MOLECULAR DYNAMICS TRAJECTORY THAT EXPLICIT SOLVENT WATER AND CHARGE SODIUM IONS. THE 1-3 AND 1-4 LINKA FIXED AT (50.78, 9.78) ...コンフォーマー選択の基準: AVERAGE CONFORMATION FROM A 50 NAN MOLECULAR DYNAMICS TRAJECTORY THAT EXPLICIT SOLVENT WATER AND CHARGE SODIUM IONS. THE 1-3 AND 1-4 LINKA FIXED AT (50.78, 9.78) AND (47.98, RESPECTIVELY USING THE H1-C1-OX-HX NOMENCLATURE 計算したコンフォーマーの数: 250000 / 登録したコンフォーマーの数: 1