1. Introduction. 1.1. Protein structure. 1.2. Structure determination. 1.3. Dynamics simulation. 1.4. The myth of protein folding -- 2. X-ray crystallography computing. 2.1. The phase problem. 2.2. Least squares solutions. 2.3. Entropy maximization. 2.4. Indirect methods -- 3. NMR structure determination. 3.1. Nuclear magnetic resonance. 3.2. Distance geometry. 3.3. Distance-based modeling. 3.4. Structural analysis -- 4. Potential energy minimization. 4.1. Potential energy function. 4.2. Local optimization. 4.3. Global optimization. 4.4. Energy transformation -- 5. Molecular dynamics simulation. 5.1. Equations of motion. 5.2. Initial-value problem. 5.3. Boundary-value problem. 5.4. Normal mode analysis -- 6. Knowledge-based protein modeling. 6.1. Sequence/structural alignment. 6.2. Fold recognition/inverse folding. 6.3. Knowledge-based structural refinement. 6.4. Structural computing and beyond

While the field of computational structural biology or structural bioinformatics is rapidly developing, there are few books with a relatively complete coverage of such diverse research subjects studied in the field as X-ray crystallography computing, NMR structure determination, potential energy minimization, dynamics simulation, and knowledge-based modeling. This book helps fill the gap by providing such a survey on all the related subjects. Comprising a collection of lecture notes for a computational structural biology course for the Program on Bioinformatics and Computational Biology at Iowa State University, the book is in essence a comprehensive summary of computational structural biology based on the author's own extensive research experience, and a review of the subject from the perspective of a computer scientist or applied mathematician. Readers will gain a deeper appreciation of the biological importance and mathematical novelty of the research in the field.

The Computational Methods in Systems Biology (CMSB) workshop series was established in 2003 by Corrado Priami. The purpose of the workshop series is to help catalyze the convergence between computer scientists interested in language design, concurrency theory, software engineering or program verification, and physicists, mathematicians and biologists interested in the systems-level understanding of cellular processes. Systems biology was perceived as being increasingly in search of sophisticated modeling frameworks whether for representing and processing syst- level dynamics or for model analysis, comparison and refinement. One has here a clear-cut case of a must-explore field of application for the formal methods developed in computer science in the last decade. This proceedings consists of papers from the CMSB 2003 workshop. A good third of the 24 papers published here have a distinct formal methods origin; we take this as a confirmation that a synergy is building that will help solidify CMSB as a forum for cross-community exchange, thereby opening new theoretical avenues and making the field less of a potential application and more of a real one. Publication in Springer's new Lecture Notes in Bioinformatics (LNBI) offers particular visibility and impact, which we gratefully acknowledge. Our keynote speakers, Alfonso Valencia and Trey Ideker, gave challenging and somewhat humbling lectures: they made it clear that strong applications to systems biology are still some way ahead. We thank them all the more for accepting the invitation to speak and for the clarity and excitement they brought to the conference.

As a new interdisciplinary research area, “image-based geometric modeling and mesh generation” integrates image processing, geometric modeling and mesh generation with finite element method (FEM) to solve problems in computational biomedicine, materials sciences and engineering. It is well known that FEM is currently well-developed and efficient, but mesh generation for complex geometries (e.g., the human body) still takes about 80% of the total analysis time and is the major obstacle to reduce the total computation time. It is mainly because none of the traditional approaches is sufficient to effectively construct finite element meshes for arbitrarily complicated domains, and generally a great deal of manual interaction is involved in mesh generation. This contributed volume, the first for such an interdisciplinary topic, collects the latest research by experts in this area. These papers cover a broad range of topics, including medical imaging, image alignment and segmentation, image-to-mesh conversion, quality improvement, mesh warping, heterogeneous materials, biomodelcular modeling and simulation, as well as medical and engineering applications. This contributed volume, the first for such an interdisciplinary topic, collects the latest research by experts in this area. These papers cover a broad range of topics, including medical imaging, image alignment and segmentation, image-to-mesh conversion, quality improvement, mesh warping, heterogeneous materials, biomodelcular modeling and simulation, as well as medical and engineering applications. This contributed volume, the first for such an interdisciplinary topic, collects the latest research by experts in this area. These papers cover a broad range of topics, including medical imaging, image alignment and segmentation, image-to-mesh conversion, quality improvement, mesh warping, heterogeneous materials, biomodelcular modeling and simulation, as well as medical and engineering applications. This contributed volume, the first for such an interdisciplinary topic, collects the latest research by experts in this area. These papers cover a broad range of topics, including medical imaging, image alignment and segmentation, image-to-mesh conversion, quality improvement, mesh warping, heterogeneous materials, biomodelcular modeling and simulation, as well as medical and engineering applications.

This new volume of Methods in Enzymology continues the legacy of this premier serial by containing quality chapters authored by leaders in the field. This volume covers methods in protein design and it has chapters on such topics as protein switch engineering by domain insertion, evolution based design of proteins, and computationally designed proteins. - Continues the legacy of this premier serial with quality chapters authored by leaders in the field - Covers methods in protein design - Contains chapters with such topics as protein switch engineering by domain insertion, evolution-based design of proteins, and computationally designed proteins

Written with the advanced undergraduate in mind, this book introduces into the field of Bioinformatics. The authors explain the computational and conceptional background to the analysis of large-scale sequence data. Many of the corresponding analysis methods are rooted in evolutionary thinking, which serves as a common thread throughout the book. The focus is on methods of comparative genomics and subjects covered include: alignments, gene finding, phylogeny, and the analysis of single nucleotide polymorphisms (SNPs). The volume contains exercises, questions & answers to selected problems.