Advanced molecular graphics

Obviously, the most valuable qualitative information may be discerned by means of not-so-complicated screening of resulting complexes by making use of advanced molecular graphics and. 

Molecular graphics (Henkel and Clarke, 1985) refers to a technique for the visualization and manipulation of molecules on a graphical display device. The technique provides an exciting opportunity to augment the traditional description of chemical structures by allowing the manipulation and observation in real time and in three dimensions, of both molecular structures and many of their calculated properties. Recent advances in this area allow visualization of even intimate mechanisms of chemical reactions by graphical representation of the distribution and redistribution of electron density in atoms and molecules along the reaction pathway. 

The advances in computer hardware and in the methods of molecular graphics have led to a much better appreciation and to a variety of applications of the new... 

Author and artist worked side by side and employed the most advanced computer-graphic software to provide accurate molecular-scale models and vivid scenes. 

The impact of molecular graphics studies in lead generation and optimization is overwhelming. Advances in mathematical and computational sciences, coupled to the fast technological evolution of computers, will continue to offer to pharmacochemistry tools of ever-increasing sophistication and efficiency [12],... 

ABSTRACT. The amount of published work on molecular shape-selective catalysis with zeolites is vast. In this paper, a brief overview of the general principles involved in molecular shape-selectivity is provided. The recently proposed distinction between primary and secondary shape-selectivity is discussed. Whereas primary shape-selectivity is the result of the interaction of a reactant with a micropore system, secondary shape-selectivity is caused by mutual interactions of reactant molecules in micropores. The potential of diffusion/reaction kinetic analysis and molecular graphics for rationalizing molecular shape-selectivity is illustrated, and an alternative explanation for the cage and window effect in cracking and hydrocracking is proposed. Pore mouth catalysis is a speculative mechanism advanced for some systems (a combination of a specific zeolite and a reactant), which exhibit peculiar selectivities and for which the intracrystalline diffusion rates of reactants are very low. 

The era of the Evans and Sutherland computer systems vanished in the first half of the 1980s, when powerful and more economical workstations were introduced. In spite of advances in computer graphics and in CPU power, these workstations dominate the everyday life of molecular modeling even today. 

Easily available advanced synthons, such as the carbohydrates, amino acids, hydroxyacids, and terpenoids, make the synthetic task easier than the complexity metrics of the target suggests this is especially true for the glycosides, if the carbohydrate portion can be introduced intactly. It must also be borne in mind that the S metric is counted in a linearly additive hion, neglecting interactions between the functional groups (Whitlock 1998) such interactions are not treated adequately by any method so far proposed to calculate the molecular complexity. Moreover, no attention was paid here to the graphic analysis of the synthesis plan based on the molecular complexity of the intermediates these aspects have recently been reviewed (Bertz 1993 Whitlock 1998 Chanon 1998). 

Probably, the most important tool of computational chemistry is computer graphics because this provides the interface between the user and the computer. Molecular structure is the universal language of chemists. Therefore, it was an important advance when a user could enter a molecular structure into the computer by simply drawing lines and pointing and clicking on a building menu. 

---