A solution to the protein folding problem has eluded researchers for more than 30 years. The stakes are high. Such a solution will make 40,000 more tertiary structures available for immediate study by translating the DNA sequence information in the sequence databases into three-dimensional protein structures. This translation will be indispensable for the analy- sis of results from the Human Genome Project, de novo protein design, and many other areas of biotechnological research. Finally, an in-depth study of the rules of protein folding should provide vital clues to the protein fold- ing process. The search for these rules is therefore an important objective for theoretical molecular biology. Both experimental and theoretical ap- proaches have been used in the search for a solution, with many promising results but no general solution. In recent years, there has been an exponen- tial increase in the power of computers. This has triggered an incredible outburst of theoretical approaches to solving the protein folding problem ranging from molecular dynamics-based studies of proteins in solution to the actual prediction of protein structures from first principles. This volume attempts to present a concise overview of these advances. Adrian Roitberg and Ron Elber describe the locally enhanced sam- pling/simulated annealing conformational search algorithm (Chapter 1), which is potentially useful for the rapid conformational search of larger molecular systems.
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A solution to the protein folding problem has eluded researchers for more than 30 years. The stakes are high. Such a solution will make 40,000 more tertiary structures available for immediate study by translating the DNA sequence information in the sequence databases into three-dimensional protein structures. This translation will be indispensable for the analy sis of results from the Human Genome Project, de novo protein design, and many other areas of biotechnological research. Finally, an in-depth study of the rules of protein folding should provide vital clues to the protein fold ing process. The search for these rules is therefore an important objective for theoretical molecular biology. Both experimental and theoretical ap proaches have been used in the search for a solution, with many promising results but no general solution. In recent years, there has been an exponen tial increase in the power of computers. This has triggered an incredible outburst of theoretical approaches to solving the protein folding problem ranging from molecular dynamics-based studies of proteins in solution to the actual prediction of protein structures from first principles. This volume attempts to present a concise overview of these advances. Adrian Roitberg and Ron Elber describe the locally enhanced sam pling/simulated annealing conformational search algorithm (Chapter 1), which is potentially useful for the rapid conformational search of larger molecular systems.
Two of the most controversial unsolved problems in molecular biology, the protein folding problem and tertiary structure prediction are detailed in this exciting look into the forefront of biotechnology. The techniques illustrated in this volume will serve as essential tools to guide the design of new protein based drugs, as well as the field of protein engineering. It is written by the world's top experts in protein folding and conformation, and includes the latest developments in lattice models, numerical methods, tertiary structure prediction, potential functions, and much more. The editors have provided a wide scope of topics and techniques, including: a review of protein folding; the dead end elimination problem; applications of neural networks in molecular sequence prediction; molecular docking of flexible ligands; knowledge-based predictions of protein structure; and future directions in this rapidly developing field. Discover the most promising new techniques for unraveling the mysteries of protein folding and structure. This collection of articles should be required reading for all molecular biologists, pharmaceutical chemists, and protein chemists in biotechnology.
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