WebKohn-Sham self-consistent field (SCF) method for the study of periodic systems [51]. Surfaces were simulated by using the 2D periodic slab model, consisting of a film formed by a set of atomic layers parallel to the hkl crystalline plane of interest [52]. Selected outputs from the calculations are available as Supporting Information. WebApr 12, 2024 · So-called protein folding is an isomerization reaction in which the many dihedral angles around chemical bonds constructing the backbone structure should change harmoniously from gauche to trans or vice versa. It is a global change of the structure. On the other hand, the global change of structure is associated with many local isomerization …
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