Spreadsheets are notoriously error-prone. To help avoid the introduction of errors when changing spreadsheets, models that capture the structure and inter-dependencies of spreadsheets at a conceptual level have been proposed. Thus, spreadsheet evolution can be made safe within the confines of a model. As in any other model/instance setting, evolution may not only require changes at the instance level but also at the model level. When model changes are required, the safety of instance evolution can not be guarded by the model alone. Coupled transformation of models and instances are supported by the 2LT platform and have been applied for transformation of algebraic datatypes, XML schemas, and relational database models. We have extended 2LT to spreadsheet evolution. We have designed an appropriate representation of spreadsheet models, including the fundamental notions of formulæ, references, and blocks of cells. For these models and their instances, we have designed coupled transformation rules that cover specific spreadsheet evolution steps, such as extraction of a block of cells into a separate sheet or insertion of columns in all occurrences of a repeated block of cells. Each model-level transformation rule is coupled with instance level migration rules from the source to the target model and vice versa. These coupled rules can be composed to create compound transformations at the model level that induce compound transformations at the instance level. With this approach, spreadsheet evolution can be made safe, even when model changes are involved.

Macromolecular X-ray crystallography is an important and powerful technique in drug discovery, used by pharmaceutical companies in the discovery process of new medicines. The detailed analysis of crystal structures of protein-ligand complexes allows the study of the specific interactions of a particular drug with its protein target at the atomic level. It is used to design and improve drugs. The starting point of these studies is the preparation of suitable crystals of complexes with potential ligands, which can be achieved by using different strategies described in this chapter. In addition, an introduction to X-ray crystallography is given, highlighting the fundamental steps necessary to determine the three-dimensional structure of protein-ligand complexes, as well as some of the tools and criteria to validate crystal structures available in databases.

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Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.

Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.

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