Molecular Modeling Downloaded from pubs.acs.org by 5.189.201.24 on 09/03/18. For personal use only.
Preface T H E I M P O R T A N C E O F P R O T E I N S in the field of food and medicinal sci ences has never been of more importance than it is in today's global marketplace. In the future, biotechnology is expected to lead to the development of designer-type products for food and nonfood uses with tailor-made functionalities, for example, products that have pesticide resistance or transport stability as well as nutritional and therapeutic products. The current thinking is that modification of molecules as well as genetic engineering will provide the vehicle for success. Ultimately, genetic engineering may even allow the possibility of the creation of transgenic animals and plants whose byproducts will need only a small amount of processing to achieve a desired product. However, the histori cal problem of developing quantitative measures of animal and plant com ponents for structure-function relationships with high predictability will ultimately plague the researcher. Without the knowledge of these rela tionships, the researcher or developer will be limited to costly hit-or-miss experiments that have limited success rates. Many proteins that have great economic impact on the food industry are noncrystallizable and, therefore, their three-dimensional structures cannot be determined by X ray crystallography, which is currently the best technique for structural determination. In recent years, the emergence of molecular modeling as a technique for refining existing three-dimensional molecular structures and for build ing new predicted models has yielded a methodology capable of develop ing a molecular basis for structure-function relationships. Now, not only food proteins but preservatives, emulsifiers, stabilizers, and so on can be modeled for their effectiveness in a food system. Simi larly, new peptides, carbohydrates, polysaccharides, and small molecules can be tested for their potential effectiveness. For these reasons, we organized the symposium upon which this book is based. This symposium brought together a group of 30 internationally recognized experts to address the issue of molecular modeling from experiment to computation. The emphasis of the work discussed included the needs of the food and agriculture industries, which may appear on the surface to be different from the more traditional areas of modeling in medicinal chemistry, but is warranted by the new developments in plant and animal biotechnology and genome analysis. One only has to look at
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the most widely read scientific journals that publish such molecular modeling results to see the presence and importance of molecular model ing in their publications. The overall organization of this book follows that of the symposium. The intent was to bring together experimentalists and theoreticians to dis cuss new approaches for biological and food systems. The broad sections include experimental methods for molecular structure, prediction of molecular structure, analysis at the molecular level for function at system level, methods for study of molecular interaction—both experimental and computational—and recognition of molecular interactions. Because molecular structure determination is an essential part of molecular biol ogy, and molecular biology is concerned with explaining functions at the molecular level, this volume will be useful as a reference book not only to food chemists and food scientists, but also to molecular biologists, physi cal biochemists, physical chemists, biophysicists, and biotechnologists. This book will also have worldwide appeal for scientists in the fields of drug design, environmental science, and plant and animal physiology. T H O M A S F . KUMOSINSKI
Eastern Regional Research Center Agricultural Research Service U.S. Department of Agriculture 600 East Mermaid Lane Philadelphia, P A 19118 M I C H A E L N. L I E B M A N
Bioinformatics Program Amoco Technology Company Mail Code F-2 150 West Warrenville Road Naperville, IL 60563-8460 October 27, 1994
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