F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. PfeiferandA. Bax
解析
CARA
1.1.8
R.L.J. Keller
データ解析
CYANA
1
P. Guntert
構造決定
X-PLOR
2.9.6
精密化
VNMR
collection
精密化
手法: simulated annealing, molecular dynamics simulation, torsion angle dynamics, distance, dihedral angle restraints ソフトェア番号: 1 詳細: The final structure calculations with CYANA were started from 100 conformers with random torsion angle values. Simulated annealing with 10,000 time steps per conformer was done using the ...詳細: The final structure calculations with CYANA were started from 100 conformers with random torsion angle values. Simulated annealing with 10,000 time steps per conformer was done using the DYANA torsion angle dynamics algorithm. Using the FormatConverter, developed as part of the Collaborative Computing Project for the NMR Community (CCPN), the distance and dihedral angle restraints were converted to the X-PLOR restraint format. Subsequently the 100 generated structures were refined using a sh rt restrained molecular dynamics simulation in explicit solvent in the program XPLOR-NIH. Of these, the 20 lowest energy structures were selected to form the final ensemble.
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: structures with the lowest energy 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 20