Molecule-Designer interactive design section

The Molecule-Designer is the software system constructed to implement the interactive and automatic procedures for the design of molecules discussed in Sections II and III. It consists of approximately 20,000 lines of LISP code with an additional 17,000-line databank. It is implemented in Common LISP on a LISP Machine, The system is divided into eight sections each corresponding to a section of the overall methodology. The... 

The adsorption of proteins from aqueous solutions onto hydrophobic surfaces has a simple and straightforward physico-chemical mechanism, based upon the global hydrophobic attraction between an apolar, or largely apolar surface and a hydrophilic polymer (such as a protein), driven by the polar free energy of cohesion of the surrounding water molecules cf. Chapter 9, section 9.1. Thus, the attraction between a protein molecule and a hydrophobic surface, immersed in water is appropriately designated as a macroscopic interaction. 

GAs or other methods from evolutionary computation are applied in various fields of chemistry Its tasks include the geometry optimization of conformations of small molecules, the elaboration of models for the prediction of properties or biological activities, the design of molecules de novo, the analysis of the interaction of proteins and their ligands, or the selection of descriptors [18]. The last application is explained briefly in Section 9.7.6. 

It is clear from the forgoing discussions that the important material properties of liquid crystals are closely related to the details of the structure and bonding of the individual molecules. However, emphasis in computer simulations has focused on refining and implementing intermolecular interactions for condensed phase simulations. It is clear that further work aimed at better understanding of molecular electronic structure of liquid crystal molecules will be a major step forward in the design and application of new materials. In the following section we outline a number of techniques for predictive calculation of molecular properties. 

As we saw in the previous sections, inclusion compounds have many structural properties which relate them to other systems based on the hierarchy of non-bound interactions, like enzymes or enzyme-substrate complexes. As a matter of fact, most of the so-called artificial enzymes are based on well-known host molecules (e.g. P-cyclodextrin) and are designed to act partly on such bases 108>109). Most of these models, however, take advantage of the inclusion (intra-host encapsulation) phenomena. Construction of proper covalently bound model molecules is a formidable task for the synthetic chemistuo>. Therefore, any kind of advance towards such a goal is welcomed. 

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