Part I provides an introduction to the field of computational biochemistry and biophysics for nonspecialists, with the later chapters in Part I presenting more advanced techniques that will be of interest to both the nonspecialist and the more advanced reader. Part II presents approaches to extract information from computational studies for the interpretation of experimental data. Part III focuses on methods for modeling and designing molecules. Chapters 14 and 15 are devoted to the determination and modeling of protein structures based on limited available experimental information such as primary sequence. Chapter 16 discusses the recent developments in computer-aided drug designs. The algorithms presented in Part III will see expanding use as the fields of genomics and bioinformatics continue to evolve. The final section, Part IV, presents a collection of overviews of various state-of-the-art theoretical methods and applications in specific areas relevant to biomolecules: protein folding (Chapter 17), protein simulation (Chapter 18), chemical process in solution (Chapter 19), nucleic acids simulation (Chapter 20), and membrane simulation (Chapter 21).

In combination, the book should serve as a useful reference for both theoreticians and experimentalists in all areas of biophysical and biochemical research. Its content represents progress made over the last decade in the area of computational biochemistry and biophysics. Books by Brooks et al. [24] and McCammon and Harvey [25] are recommended for an overview of earlier developments in the field. Although efforts have been made to include the most recent advances in the field along with the underlying fundamental concepts, it is to be expected that further advances will be made even as this book is being published. To help the reader keep abreast of these advances, we present a list of useful WWW sites in the Appendix.

IV. TOWARD A NEW ERA

The 1998 Nobel Prize in Chemistry was given to John A. Pople and Walter Kohn for their work in the area of quantum chemistry, signifying the widespread acceptance of computation as a valid tool for investigating chemical phenomena. With its extension to bimolecular systems, the range of possible applications of computational chemistry was greatly expanded. Though still a relatively young field, computational biochemistry and biophysics is now pervasive in all aspects of the biological sciences. These methods have aided in the interpretation of experimental data, and will continue to do so, allowing for the more rational design of new experiments, thereby facilitating investigations in the biological sciences. Computational methods will also allow access to information beyond that obtainable via experimental techniques. Indeed, computer-based approaches for the study of virtually any chemical or biological phenomena may represent the most powerful tool now available to scientists, allowing for studies at an unprecedented level of detail. It is our hope that the present book will help expand the accessibility of computational approaches to the vast community of scientists investigating biological systems.

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