Molecular design approaches

We have also measured the ground-state dipole moment of DANS (VII), in CHCI3, and obtained the value 7.6 D. This, indeed, was an encouraging result since it further supported the credibility of our molecular design approach that was developed to speed up the search for new NLO materials. 

New molecular design approach for non-centrosymmetric crystal structures - A-shaped molecules for frequency doubling. Appl Phys. Lett., 60, 935-7. [213]... 

The term peptidomimetic typically refers to mimicry of a few adjacent residues in a peptide sequence, and this type of molecular design approach is unlikely to be relevant to most protein-protein interfaces, since binding typically involves structural features derived either from one large secondary structural element or two or... 

The concepts developed through the pillaring of layered silicate clays and group-IV metal phosphates should be extended to other classes of layered host structures. Some work has been initiated in the area of related layered phosphates (e.g., vanadyl and uranyl phosphates), and this approach should be extended. Layered compounds with well-defined structures should receive first priority because they present the best possibilities for a molecular design approach. 

Y C, M G Bures, A A Danaher, J DeLazzer, I Lico and P A Pavlik 1993. A Fast New Approach to irmacophore Mapping and its Application to Dopaminergic and Benzodiazepine Agonists. mal of Computer-A ided Molecular Design 7 83-102. 

An important approach to the graphic representation of molecules is the use of a connection table. A connection table is a data base that stores the available bond types and hybridizations for individual atoms. Using the chemical formula and the connection table, molecular stmctures may be generated through interactive graphics in a menu-driven environment (31—33) or by using a linear input of code words (34,35). The connection table approach may be carried to the next step, computer-aided molecular design (CAMD) (36). 

G Bobs, L Pace, F Fabrocim. A machine learning approach to computer-aided molecular design. J Comput Aided Mol Des 5(6) 617-628, 1991. 

Another approach to shift absorption bands for the colored form is the extension of Jt-conjugation outside the spiro skeleton. Procedures of molecular designs for such photochromic compounds are shown in Scheme 20. (1) Position for extension of additional -conjugation in spirothiopyran... 

Molecular Containers Design Approaches and Applications D. R. Turner A. Pastor M. Alajarin J. W. Steed... 

Turner DR, Pastor A, Alajarin M, Steed JW (2004) Molecular Containers Design Approaches and Applications 108 97-168... 

The above example outlines a general problem in immobilized molecular catalysts - multiple types of sites are often produced. To this end, we are developing techniques to prepare well-defined immobilized organometallic catalysts on silica supports with isolated catalytic sites (7). Our new strategy is demonstrated by creation of isolated titanium complexes on a mesoporous silica support. These new materials are characterized in detail and their catalytic properties in test reactions (polymerization of ethylene) indicate improved catalytic performance over supported catalysts prepared via conventional means (8). The generality of this catalyst design approach is discussed and additional immobilized metal complex catalysts are considered. 

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