Knowledge, nature

Strange Ideas and English Knowledge Natural Science Exchange in... 

To the best of our knowledge, natural counterparts of polygonal carbon multiwall nanotubes have not been observed so far, but it would not come as a surprise if they are discovered in the near future. 

In this case, no profound specialised knowledge is required for determination of the type of discontinuities. On the other hand, determination of the nature of damage using a regular flaw detector for manual UT, can be a complicated task for any flaw detection experts, in any case, its solution will require time and qualification of the operator, but. the presence of these conditions will not eliminate the subjective nature of the assessment. 

Knowledge of internal molecular motions became a serious quest with Boyle and Newton, at the very dawn of modem natural science. Flowever, real progress only became possible with the advent of quantum theory in the 20th century. The study of internal molecular motion for most of the century was concerned primarily with molecules near their equilibrium configuration on the PES. This gave an enonnous amount of inunensely valuable infonuation, especially on the stmctural properties of molecules. 

By its nature, the application of direct dynamics requires a detailed knowledge of both molecular dynamics and quantum chemistry. This chapter is aimed more at the quantum chemist who would like to use dynamical methods to expand the tools at theh disposal for the study of photochemistry, rather than at the dynamicist who would like to learn some quantum chemishy. It hies therefore to introduce the concepts and problems of dynamics simulations, shessing that one cannot strictly think of a molecule moving along a trajectory even though this is what is being calculated. 

In this manner, we have learned the laws and rules of nature, of compounds and their reactions. Thus, enough knowledge was accumulated to found an entire industry, the chemical industry, which produces a cornucopia of chemicals having a wide range of properties that allow us to maintain our present standard of living. 

This is not to say that we deem these topics not to be important. On the contrary, we think that those interested in chemoinformatics should strive to obtain a basic knowledge of these subjects. We even think that all professionals in natural sciences and engineering should in future obtain a minimum of training in these fields during their studies. However, presentation here of those aspects of informatics would go beyond the scope of this book. 

Most database users do not know how the data are organized in a database system (DBS) they depend solely on the application programs. This is sufficient for most database searches where users can receive large amounts of results quickly and easily, e.g., on literature or other information. Nevertheless, a basic knowledge on where and how to find deeper or more detailed information is quite useful. Due to their complex nature, comprehensive searches (e.g., for processes or patents) are not recommended for beginners. However, most local (in-house), online, and CD-ROM databases provide extensive tutorials and help functions that are specific to the database, and that give a substantial introduction into database searching. 

Chemists are interested not only in the thermodynamics of a process (the relative stability o the various species) but also in its kinetics (the rate of conversion from one structure tc another). Knowledge of the minimum points on an energy surface enables thermodynamic data to be interpreted, but for the kinetics it is necessary to investigate the nature of the... 

Barton G J 1998. Protein Sequence Aligrunent Techniques. Acta Crystallographica 054 1139-1146. Blundell T L, B L Sibanda, M J E Sterbnerg and J M Thornton. Knowledge-based Prediction of Prote Structures and the Design of Novel Molecules. Nature 326 347-352. 

Software tools for computational chemistry are often based on empirical information. To use these tools, you need to understand how the technique is implemented and the nature of the database used to parameterize the method. You use this knowledge to determine the most appropriate tools for specific investigations and to define the limits of confidence in results. 

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