The QCT (Quantitative Complexity Theory) algorithm has been applied to the analysis of folding process a protein composed 435 atoms, monitoring its complexity at each step thereof. simulated using Molecular Dynamics Simulation. revealed that, while in native state, protein’s configuration minimizes energy, reaches maximum.

Although it is well known that dislocations degrade the electrical properties of devices based on II-VI materials, there a profound lack knowledge regarding these dislocations. Molecular statics simulations were used to study 0° perfect, 60° 30° partial, and 90° partial in CdTe, HgTe, ZnTe. The core energies determined for different possible structures using Stillinger-Weber potential. results ...

The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established. PACS numbers: 03.65.Fd, 31.15.Ar, 33.15.Mt, 33.20.Tp

In the title compound, C(21)H(24)N(4)O(3), the mol-ecule has an E configuration about the imine C=N double bond. Inter-molecular N-H⋯O hydrogen bonds assemble mol-ecules into centrosymmetric dimers.

In the title compound, C(19)H(17)ClNO(3)P, the P atom exhibits a distorted tetra-hedral configuration. In the crystal, pairs of inter-molecular N-H⋯O(P) hydrogen bonds form centrosymmetric dimers.

The title compound, C(21)H(15)Cl(2)N(2)O(3), displays a trans configuration with respect to the C=N double bond. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond.

The absolute configuration has been determined for the title compound, C(14)H(20)N(2)OS. Inter-molecular N-H⋯O hydrogen bonds are observed in the crystal packing, forming infinitive one-dimensional chains with the base vector [100].