Molecular recognition roles

The Role of Molecular Shape Similarity in Specific Molecular Recognition... 

Minehan, T.G., K. Gottwald, and P.B. Dervan. Molecular recognition of DNA by Hoechst benzimidazoles Exploring beyond the pyrrole-imidazole-hydroxypyr-role polyamide-pairing code. Helv. Chim. Acta. 2000, 83, 2197-2213 and references cited therein. 

We have already mentioned the application of supercomputers to biochemical simulations. Internal dynamics may play an Important role In such simulations. An example would be enzyme binding-site fluctuations that modulate reactivity or the dynamics of antigen-antibody association (11). In the specific case of diffusion-controlled processes, molecular recognition may occur because of long-range sterlc effects which are hard to assess without very expensive simulations (12.)-... 

It was quickly recognized that chirality would play an important role in discotic liquid crystals, not only for the possibility of creating cholesteric and ferroelectric liquid crystals but also as a tool for studying the self-assembly of these molecules as a whole, both in solution and in the solid state. However, initial studies revealed that expression of chirality in discotic liquid crystals was not as straightforward as for liquid crystals derived from calamitic molecules. More recently, with the increase in interest in self-assembly and molecular recognition, considerably more attention has been directed to the study of chiral discotics and their assemblies in solution. The objective of this chapter is... 

There is much interest in the ESP because it plays a major role in molecular recognition. Repeated evaluation of the ESP is very costly, especially for large molecules during simulations. Therefore finding an alternative way to compute ab initio quality ESPs at much lower cost is important. Methods that simplify... 

Carbohydrate conformation plays a key role for molecular recognition processes, and their determination contributes to the understanding of many biological processes. The latest NMR methodological developments for conformation determination are discussed here, and representative examples are given. 

There are several cases that have addressed molecular recognition of chiral drugs by modified CDs127 as well as inclusion complexes of cationic, anionic and neutral organic compounds128 in order to understand the role of hydrophobic and electrostatic interactions between the functional groups on host and guest. 

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