Long-range molecular recognition

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.)-... 

Intramolecular interaction is a powerful factor that controls molecular architecture, particularly in the case of geometrically flexible molecular systems. The existence and energies of intramolecular classical hydrogen bonds and their role in chemistry and biochemistry are well known. They stabilize molecular conformations, promote short- and long-range proton transfers, participate in the creation of three-dimensional structures of large molecules and play a fundamental role in the phenomenon of molecular recognition. 

London dispersion interactions are, in general, omitted from traditional density functionals. These long-range attractions are an essential component of wide swaths of chemistry and physics, including systems such as DNA, protein folding, nanoarchitectures, and molecular recognition. We will discuss in detail in later... 

Electrostatic interactions are of undoubted importance in the molecular recognition of anions (210). One of their key features is their nondirectional nature, which makes them useful general long-range forces but also makes it difficult for electrostatic forces alone to effect selective complexation unless they are built into synthetically sophisticated structural hosts. This factor has led to the... 

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