Modelling covalent linkages in CCP4

In this contribution, the current protocols for modelling covalent linkages within the CCP4 suite are considered. The mechanism used for modelling covalent linkages is reviewed: the use of dictionaries for describing changes to stereochemistry as a result of the covalent linkage and the application of link-annotation records to structural models to ensure the correct treatment of individual instances of covalent linkages. Previously, linkage descriptions were lacking in quality compared with those of contemporary component dictionaries. Consequently, AceDRG has been adapted for the generation of link dictionaries of the same quality as for individual components. The approach adopted by AceDRG for the generation of link dictionaries is outlined, which includes associated modifications to the linked components. A number of tools to facilitate the practical modelling of covalent linkages available within the CCP4 suite are described, including a new restraint-dictionary accumulator, the Make Covalent Link tool and AceDRG interface in Coot, the 3D graphical editor JLigand and the mechanisms for dealing with covalent linkages in the CCP4i2 and CCP4 Cloud environments. These integrated solutions streamline and ease the covalent-linkage modelling workflow, seamlessly transferring relevant information between programs. Current recommended practice is elucidated by means of instructive practical examples. By summarizing the different approaches to modelling linkages that are available within the CCP4 suite, limitations and potential pitfalls that may be encountered are highlighted in order to raise awareness, with the intention of improving the quality of future modelled covalent linkages in macromolecular complexes.

JUSTIFICATION OF THE DESIGN SEQUENCE COMBINED SUPPORTS WITH VARIABLE CHARACTERISTICS

The article presents the sequence of calculating a combined support with variable parameters in the form of an algorithm. The application of the graphical editor of the CAE–system APM Win Shaft for modeling a rotor rotating in combined supports with variable characteristics is described. The results of the calculation module are presented. The obtained Kembel diagrams are considered. An analysis is given to the switching diagrams of a combined support with variable characteristics during operation in transient processes according to a certain algorithm. The presented algorithm eliminates the possibility of increasing the amplitude of oscillations when passing through critical frequencies. Conclusions are drawn about the effectiveness of using the specified sequence of calculations Recommendations are given on the use of the proposed calculation sequence for the design of similar combined supports with variable characteristics.

ХУДОЖНЬО-КОМПОЗИЦІЙНІ ХАРАКТЕРИСТИКИ МОДЕЛЕЙ КОЛЕКЦІЇ ЖІНОЧОГО ОДЯГУ В СТИЛІ МІЛІТАРІ

Study of the artistic design features of the models of the creative collection of modern women's clothing using military style. Development of compositional and harmonious and constructive-technological solutions for products of the author's collection. To achieve this goal, a system-structural, morphological analysis, a compositional-constructive method of research are applied. Sketches are made using the Xara X graphical editor. The evolution of the form, color combinations and the structure of the decoration of products in military style has been studied. Artistic and compositional and structural features of the collection of modern women's clothing in military style, taking into account modern technologies and materials, are defined and characterized. The structural, texture and plastic characteristics of the costume in the military style are analyzed, the characteristics characteristic of the style are highlighted and introduced into the articles of the collection.