手法: 4D SIMULATED ANNEALING / ソフトェア番号: 1 詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1758 RESTRAINTS, 1719 ARE NOE-DERIVED DISTANCE RESTRAINTS AND 39 DIHEDRAL ANGLE RESTRAINTS. STRUCTURE CALCULATIONS WERE PERFORMED WITH EMBOSS BY USING A ...詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1758 RESTRAINTS, 1719 ARE NOE-DERIVED DISTANCE RESTRAINTS AND 39 DIHEDRAL ANGLE RESTRAINTS. STRUCTURE CALCULATIONS WERE PERFORMED WITH EMBOSS BY USING A 4D SIMULATED ANNEALING PROTOCOL STARTING FROM A RANDOM COIL CONFORMATION. THE GENERATED STRUCTURES WERE FURTHER REFINED BY ENERGY MINIMIZATION USING THE AMBER FORCE FIELD. THE FINAL STRUCTURES WERE SELECTED BY HAVING NO DISTANCE VIOLATIONS GREATER THAN 0.3 ANGSTROMS AND NO DIHEDRAL ANGLE VIOLATIONS GREATER THAN 5 DEGREES, AND A LOW TARGET ENERGY.