Diverse solutions

The solubilization of diverse solutes in micelles is most often examined in tenns of partitioning equilibria, where an equilibrium constant K defines the ratio of the mole fraction of solute in the micelle (X and the mole fraction of solute in the aqueous pseudophase. This ratio serves to define the free energy of solubilization -RT In K). 

Katz et fl/.[l] searched the literature for data that could be used to identify the pertinent dispersion equation for a packed column in liquid chromatography. As a result of the search, no data was found that had been measured with the necessary accuracy and precision and under the sufficiently diverse solute/mobile phase conditions required to meet the second criteria given above. It became obvious that a... 

Diverse Solutions was developed by R.S. Pearlman and K.M. Smith at the University ofTexas at Austin and is distributed by Optive Research, Inc. http //www.optive.com, andTripos Inc., http //www.tripos.com. 

Pearlman, R.S. Diverse Solutions Manual, Laboratory for Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin, Austin TX 78712. 

Adsorption equilibria for the systems phenol-p-toluene sulfonate, phenol-p-bromophenol and phenol-dodecyl benzene sulfonate are shown in Figures 5, 6 and 7. In these figures, the ratio of the observed equilibrium values and computed values from equation (14) are plotted against the equilibrium liquid phase concentration of the solute in the mixture. It is seen that most of the data points are well within a deviation of 20%. The results for these diverse solute systems indicate that equation (14) is suitable for correlating binary equilibrium data for use in multicomponent rate models. 

Diverse Solutions User s Manual, St Louis, MO, Tripos Inc, 1996. 

Alternatively, the number of desired compounds can be predefined and a stochastic algorithm used to maximize the diversity of the selected set, although these methods are even slower than addition methods. Sphere-exclusion methods, which Pearlman calls "elimination" algorithms because the diverse subset is created by eliminating compounds from the superset, have been implemented in Diverse-Solutions (31) (see Section 2.2.1.1), providing a rapid distance-based diverse subset selection method. The minimum distance between nearest neighbors within the diverse subset is first defined a compound is chosen at... 

A well-developed and diverse solution chemistry, including detailed mechanistic information. 7) Convenient spectral or other physical properties which can be used to make measurements at the interface. 

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