Using a model ensemble

Xem 1-2 trên 2 kết quả Using a model ensemble

Báo cáo khoa học: Comparison of the solution structures of angiotensin I & II Implication for structure-function relationship

Conformational analysis of angiotensin I (AI) and II (AII) peptides has been performed through 2D 1 H-NMRspectro-scopy in dimethylsulfoxide and 2,2,2-trifluoroethanol/H2 O. The solution structural models of AI and AII have been determined in dimethylsulfoxide using NOE distance and 3 JHNHacoupling constants. Finally, theAI family of models resulting from restrained energy minimization (REM) refinement, exhibits pairwise rmsd values for the family ensemble 0.26 ± 0.13 A ˚,1.05 ± 0.23 A ˚, for backbone and heavy atoms, respectively, and the distance penalty function is calculated at 0.

11p fptmusic 16-04-2013 55 4 Download

Báo cáo khoa học: Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach

Retinol-binding protein transports retinol, and circulates in the plasma as a macromolecular complex with the protein transthyretin. Under acidic con-ditions retinol-binding protein undergoes a transition to the molten globule state, and releases the bound retinol ligand. A biased molecular dynamics simulation method has been used to generate models for the ensemble of conformers populated within this molten globule state.

13p fptmusic 12-04-2013 39 3 Download