Algorithms in Structural Molecular Biology

From Computational Molecular Biology

Algorithms in Structural Molecular Biology

By Bruce R. Donald

An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.





An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.

Using the tools of information technology to understand the molecular machinery of the cell offers both challenges and opportunities to computational scientists. Over the past decade, novel algorithms have been developed both for analyzing biological data and for synthetic biology problems such as protein engineering. This book explains the algorithmic foundations and computational approaches underlying areas of structural biology including NMR (nuclear magnetic resonance); X-ray crystallography; and the design and analysis of proteins, peptides, and small molecules.

Each chapter offers a concise overview of important concepts, focusing on a key topic in the field. Four chapters offer a short course in algorithmic and computational issues related to NMR structural biology, giving the reader a useful toolkit with which to approach the fascinating yet thorny computational problems in this area. A recurrent theme is understanding the interplay between biophysical experiments and computational algorithms. The text emphasizes the mathematical foundations of structural biology while maintaining a balance between algorithms and a nuanced understanding of experimental data. Three emerging areas, particularly fertile ground for research students, are highlighted: NMR methodology, design of proteins and other molecules, and the modeling of protein flexibility.

The next generation of computational structural biologists will need training in geometric algorithms, provably good approximation algorithms, scientific computation, and an array of techniques for handling noise and uncertainty in combinatorial geometry and computational biophysics. This book is an essential guide for young scientists on their way to research success in this exciting field.


$70.00 X ISBN: 9780262015592 464 pp. | 8 in x 9 in 163 b&w illus., 11 tables, 52 color plates


  • This is probably a first book of this kind...[it] will be a useful reference for advanced researchers working in the area of NMR structural biology.

    R. Sankararamakrishnan

    Current Science


  • Bruce Donald has created a truly valuable synthesis of foundational and applied material at the interface of computer science and structural biology. The text masterfully integrates essential science and engineering with creativity and outstanding scholarship, and it will be of great utility for both coursework and reference, for students and researchers.

    Bruce Tidor

    Professor of Biological Engineering and Computer Science, MIT