Elongator complex functional model

A functional model of the elongation complex was derived for bacterial RNA polymerase from biochemical data (Korzheva et al., 1998 Nudler, 1999). X-ray crystallographic data and site-specific protein-nucleic acid... 

Fig. 18 Modeling the magnetic functions (level-6) for a nearly-octahedral Ti(III) complex F/ (xy) = 5000 cm-1, F (z) = 4000 cm-1 (elongated tetragonal bipyramid) dot-dashed - the parallel (z) component, dashed - the perpendicular (xy) component, solid - averaged. Right extrapolated temperature independent paramagnetism - dashed...

Finally, we mention that density-functional methods have also been used in studying much more complex systems than simple crystals. A recent example is the study of Galli et al.90 who studied the microfracture in an a-SiC. Thereby, they modelled the system as consisting of periodically repeated units of 128 atoms. After optimizing the structure of this, they increased one of the unit-cell lengths and monitored the positions of the atoms as a function of this elongation until a fracture occurred. Despite this simple description it should be stressed that such calculations are very complicated and represent some of the most sophisticated ones that at present can be carried through with density-functional methods. 15... 

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