Molecular recognition solvent effects

A template effect by solvent was found in the synthesis of self-assembled capsules. Experimental evidence shows that the solvent molecules control the covalent bond formation through molecular recognition within the monomeric tetrahedral intermediate. It is proposed that solvation effects can be treated as a subset of molecular recognition events (Tokunaga et al., 1998). 

Because of the ease with which molecular mechanics calculations may be obtained, there was early recognition that inclusion of solvation effects, particularly for biological molecules associated with water, was essential to describe experimentally observed structures and phenomena [32]. The solvent, usually an aqueous phase, has a fundamental influence on the structure, thermodynamics, and dynamics of proteins at both a global and local level [3/]. Inclusion of solvent effects in a simulation of bovine pancreatic trypsin inhibitor produced a time-averaged structure much more like that observed in high-resolution X-ray studies with smaller atomic amplitudes of vibration and a fewer number of incorrect hydrogen bonds [33], High-resolution proton NMR studies of protein hydration in aqueous... 

Because of the interplay between thermodynamic, kinetic, and molecular recognition factors (Fig. 1) in determining nucleation of a new phase, it is essential to consider the effects of these factors when using solvents to selectively nucleate polymorphs. Threlfall has thoroughly considered thermodynamic and kinetic factors and the conditions in which the solvent may or cannot affect polymorphic outcomes. The analysis is briefly summarized here. These concepts are also discussed extensively elsewhere. ... 

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