Molecular modeling major developments

The chemical and physical behaviour of proteins is very complex and the prediction of these characteristics has met with limited success as studies on these materials are based upon empirical measurements. The difficulties lie in the lack of understanding of protein structures only a few three dimensional structures are known in detail, and the systems in which have been studied are very simple. Studies of complex systems of mixtures or of inter-molecular interactions are limited and the appropriate techniques have yet to be developed. However, with advances in the molecular modelling of proteins, it is becoming possible to predict more of their physical and chemical behaviour and modelling is now a major area of research activity.08 ... 

The influences of catalyst preparation, modifler and substrate structure, of various additives, and of reaction parameters have been reported for both the tartrate modifled Ni catalysts [2,4,11 ] as well as for Cinchona modifled Pt catalysts [2, 3, 7]. In addition, kinetic [2, 4,12,13] and molecular modeling studies [8] have been carried out. This experimental basis allows the discussion of their mode of action with some confidence and a mechanistic picture has been developed in the last few years that can explain the major observations, even though it is not accepted universally. 

The application of molecular modelling methods(MMM) to catalysis research have led to great advances in the fundamental understanding[l]. The recent developments in the computer hardware partly forms the cause of the success, whereas the user-friendly software availability is a major cause. Specific emphasis in this paper will be on the application of these techniques to zeolite research. Unlike several other heterogeneous catalysis, zeolites are highly crystalline and well characterized materials. The surfaces amenable for molecular approach and the catalytic active sites in zeolites are reported without any ambiguity. 

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