Redundancy from molecular

While the redundancy of homologues may indeed detract from molecular diversity , their pursuit should not be forgotten altogether and certainly should not be regarded as a mundane operation once a lead has been selected (see related bullet in SAR category). 

The principles of organization of elementary molecular components of living beings - the formation of networks and machines, pleiotropy and redundancy - are not independent but are closely interlinked. Pleiotropy results from the involvement of the same networks, or at least of the same functional modules (Hartwell et al., 1999) of these networks, in different functional processes. Redundancy makes the functioning of these networks stable. 

The conclusions from this rather elementary survey of the symmetry constraint problem all point in the same general direction. The imposition of symmetry constraints (other than the Pauli principle) on a variationally-based model is either unnecessary or harmful. Far from being necessary to ensure the physical reality of the wave function, these constraints often lead to absurd results or numerical instabilities in the implementation. The spin eigenfunction constraint is only realistic when the electrons are in close proximity and in such cases comes out of the UHF calculation automatically. The imposition of molecular spatial symmetry on the AO basis is not necessary if that basis has been chosen carefully — i.e. is near optimum. Further, any breakdowns in the spatial symmetry of the AO basis are a useful indication that the basis has been chosen badly or is redundant. 

There are N(N-l)/2 distinct distances in a cluster of N atoms, disregarding symmetry-dictated equivalencies. This set of distances is of course redundant 3N-6 Cartesian coordinates are sufficient to determine molecular geometry, apart from the position of the center of mass and the orientation of the principle moments of inertia. 

Since caroviologens are rather fragile compounds, they can be protected from the environment by inclusion into polyanionic derivatives of (J-cyclodextrin in a rotaxane fashion 102 [8.156]. Also, in the design of molecular devices, it may be desirable to introduce some extent of redundancy in order to reduce the risk of device failure. This is the case in the tris-carotenoid macrobicycle 103 that represents a sort of triple-threated molecular cable whose crystal structure 104 has been determined. It forms a dinuclear Cu(i) complex 105 in which the bound ions introduce a positive charge at each of the species, a feature of potential interest for transmembrane inclusion [8.157]. 

High-speed identification from either PMF or MS/MS data can be achieved from non-redundant protein databases (Mann ef a/., 2001). These often include valuable annotations giving insight into functions of isolated and identified proteins. Many of these databases, such as NCBInr (National Centre for Biotechnology Information) and Swiss Prot (ExPASy Molecular Biology Server), can be used for protein identification. 

In relation with resistance of weeds to herbicides, Duke et al. (2000) mentioned that new mechanisms of action for herbicides are highly desirable to fight evolution of resistance in weeds, to create or exploit unique market niches, and to cope with new regulatory legislation. Comparison of the known molecular target sites of synthetic herbicides and natural phytotoxins reveals that there is little redundancy. Comparatively little effort has been expended on determination of the sites of action of phytotoxins from natural sources, suggesting that intensive study of these molecules will reveal many more novel mechanisms of action. These authors gave some examples of natural products that inhibit unexploited steps in the amino acid, nucleic acid, and other biosynthetic pathways AAL-toxin, hydantocidin, and various plant-derived terpenoids. 

CPL and CD are based upon similar aspects of molecular structure. It is important to realize, however, that, even if the same states are involved, these measurements do not usually supply redundant information. From the Franck-Condon principle, CPL is a probe of excited state geometry, and CD is a probe of ground state geometry. CPL measurements have some advantages over the measurement of CD, as well as some inherent limitations. The most serious limitation is, quite obviously, that the optically active molecule under study must contain a luminescent chromophore with a reasonable quantum yield. Although this severely limits the range of possible applications of CPL, it does result in a specificity and selectivity that is not present in CD or absorption experiments. 

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