Loading Structure Information

Molecule data in ARC are represented in a data set structure, which stores the relationships between molecular data and subsequent dialogs, windows, or routines. Each time single or multiple hies are opened, a data set node appears in a tree view that contains subnodes of molecules as well as data calculated for the entire molecule set. Nevertheless, each window contains its own data and can be manipulated independently from the corresponding data set. Each hie entry consists of a single compound and may include several subwindows (e.g., molecule, spectrum, descriptor). Depending on the conhguration, multiple selected hies either are loaded as individual entries or are collected as a single data set. 

ARC allows descriptor settings to be dehned in various ways. The code method dehnes the general method for the calculation of descriptors. Available methods are 

distance pattern, binary pattern, simple pattern, MoRSE descriptor, and 2D 

The distance mode dehnes the mode for distance calculation available modes are Cartesian distances, bond-path distances, and topological distances. Descriptors may be calculated on particular atoms. Exclusive mode restricts the calculation to the atom type, and with ignore mode the selected atom type is ignored when calculating the descriptor. In partial-atom mode an atom number has to be given instead of the atom type. The second atom property is available if 2D RDF is selected as code method. 

The class type dehnes the keyword for a class vector for neural network training and prediction. Depending on the number of components of the class either a multicomponent class vector (e.g., a spectrum) or a single-component class property is allocated. The number of components automatically dehnes the number of weights used in the ANNs. 

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Hydropolymer gel has been considered as a possible candidate for an artificial articular cartilage in artificial joints because it exhibits very low friction when it is in contact with a solid. The origin of such low friction is considered to be associated with the water absorbed in the gel [83-86], some of which is squeezed out from the gel under the load and serves as a lubricant layer between the gel and solid surface, resulting in hydrodynamic lubrication [87, 88]. Although the structural information about the interfacial water is important to understand the role of water for the low frictional properties of hydrogel in contact with a solid and the molecular structure of lubricants other than water at solid/solid interfaces have been investigated theoretically [89-91] and experimentally [92-98], no experimental investigations on water structure at gel/solid interfaces have been carried out due to the lack of an effective experimental technique. 

An adenylation domain from the gramicidin S synthetase provided the first atomic resolution structural information for an NRPS domain (Figure 11 (a)). The excised protein is part of the first module of the synthetase. The domain is responsible for both activating the amino acid phenylalanine and loading the building block onto the adjacent PCP domain. The structure demonstrated that A domains share a common... 

A remaining goal related to asymmetric epoxidation is to obtain additional structural information about the Ti-tartrate catalyst as well as about the catalyst loaded with substrate and oxidant. 

Hydrocarbon sorbate vibrations. IINS spectra have been recorded for a number of simple sorbate molecules within aluminosilicate zeolites, including hydrogen in A (40, 41). acetylene in X (4, ethylene in A (42) and X (44-46). and p-xylene (42) in X type materials. In addition to intramolecular modes, where interaction between the sorbate and the non-framework cations is strong (for example in the ethylene - silver zeolite A system (42)), vibrational transitions associated with sorbate motion with respect to the zeolite s internal surface can be observed. The latter modes, and the dependence of their frequencies on loading, structure and composition are of particular interest as they convey detailed information about the character of the zeolite - sorbate... 

Finally, in deriving structural information from the features of d-d spectra of TMls, it must be considered that, because of the Laporte selection rule, ion sites with octahedral symmetry can contribute to the spectra only to a very limited extent, and so can escape spectroscopic detection. However, this behavior can be turned into a tool to monitor the distribution of TMIs in sites with different structure as a function of loading, as in the case of CoAPO zeotype materials. In this case, the attainment of a plateau level of the intensity of the d-d bands due to Co ions with tetrahedral symmetry that became inserted in the framework indicated the formation of extra-framework species, containing d-d silent octahedral Co sites with increasing loading (Figure 2.16) [77]. 

Depending on the structural information produced in the Step 1) static and dynamic analysis of the most representative bridges will be performed under the estimated service load distribution from train traffic and other heavy time-dependent loads. For this purpose, a three-dimensinal finite-element model of each most representative bridge, which is capable to reflect the actual structural properties with reasonable accuracy, will be used along with the COSMOS Structural Analysis Code (Cosmos 1990). In this way it will be possible to... 

Gel-sol analysis was used to obtain further structure information. Cured OMC specimens were studied in toluene and dimethyl forma-mide. For washout, five samples were loaded in parallel into Soxhlet apparatus. An average 50% washout was obtained for OMC end products, the remainder appearing to be powderlike toluene and dimethyl formamide insoluble substances. 

Surface density (labeled as ps f) is a calculated value that incorporates both surface oxide loading and specific surface area into a single metric. Surface density is, by nature, an averaged quantity and does not account for nonuniform surface oxide distribution. It does not contain structural information on surface oxide dispersion analogous to metal dispersion in supported metal catalysts (e.g., flat sheets vs. hemispherical islands of metal) [89-92],... 

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