This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery.

This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.

Methods and Applications

Computational Structural Biology

This book helps fill the gap by providing such a survey on all the related subjects.

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.

Lecture Notes On Computational Structural Biology

The Handbook of Computational Molecular Biology is the first resource to integrate coverage of the broad spectrum of topics in computational biology and bioinformatics.

The enormous complexity of biological systems at the molecular level must be answered with powerful computational methods. Computational biology is a young field, but has seen rapid growth and advancement over the past few decades. Surveying the progress made in this multidisciplinary field, the Handbook of Computational Molecular Biology offers comprehensive, systematic coverage of the various techniques and methodologies currently available. Accomplished researcher Srinivas Aluru leads a team of experts from around the world to produce this groundbreaking, authoritative reference. With discussions ranging from fundamental concepts to practical applications, this book details the algorithms necessary to solve novel problems and manage the massive amounts of data housed in biological databases throughout the world. Divided into eight sections for convenient searching, the handbook covers methods and algorithms for sequence alignment, string data structures, sequence assembly and clustering, genome-scale computational methods in comparative genomics, evolutionary and phylogenetic trees, microarrays and gene expression analysis, computational methods in structural biology, and bioinformatics databases and data mining. The Handbook of Computational Molecular Biology is the first resource to integrate coverage of the broad spectrum of topics in computational biology and bioinformatics. It supplies a quick-reference guide for easy implementation and provides a strong foundation for future discoveries in the field.

Handbook of Computational Molecular Biology

It also highlights some unsolved and outstanding theoretical questions, with a potentially high impact on these disciplines. Two communities will be particularly interested in this book.

Computational biology, mathematical biology, biology and biomedicine are currently undergoing spectacular progresses due to a synergy between technological advances and inputs from physics, chemistry, mathematics, statistics and computer science. The goal of this book is to evidence this synergy by describing selected developments in the following fields: bioinformatics, biomedicine and neuroscience. This work is unique in two respects - first, by the variety and scales of systems studied and second, by its presentation: Each chapter provides the biological or medical context, follows up with mathematical or algorithmic developments triggered by a specific problem and concludes with one or two success stories, namely new insights gained thanks to these methodological developments. It also highlights some unsolved and outstanding theoretical questions, with a potentially high impact on these disciplines. Two communities will be particularly interested in this book. The first one is the vast community of applied mathematicians and computer scientists, whose interests should be captured by the added value generated by the application of advanced concepts and algorithms to challenging biological or medical problems. The second is the equally vast community of biologists. Whether scientists or engineers, they will find in this book a clear and self-contained account of concepts and techniques from mathematics and computer science, together with success stories on their favorite systems. The variety of systems described represents a panoply of complementary conceptual tools. On a practical level, the resources listed at the end of each chapter (databases, software) offer invaluable support for getting started on a specific topic in the fields of biomedicine, bioinformatics and neuroscience.

A Multidisciplinary Endeavor

Modeling in Computational Biology and Biomedicine

This book combines a clear text with an abundance of drawings and computer graphics that present the world of cells and their components in a new and unique way.

All living cells are made up of an extraordinary collection of tiny molecular machines, which orchestrate the millions of tasks needed for life. Cells build these machines for a variety of purposes: to digest food, to propel them to fertile feeding grounds or away from predators, to store the genetic blueprint, and to fight disease-causing invaders. The Machinery of Life is a journey into the sub-microscopic world of molecular machines. The reader is first introduced to the types of molecules built by cells: proteins, nucleic acids, lipids, and polysaccharides. In a series of distinctive illustrations, the reader is then guided through the interior world of cells, exploring the ways in which molecules work in concert to perform the processes of living. Finally, the book shows how vitamins, viruses, poisons, and drugs each have their effects on the molecules in our bodies. The author and illustrator, David Goodsell, has prepared a fascinating introduction to biochemistry for the nonspecialist. This book combines a clear text with an abundance of drawings and computer graphics that present the world of cells and their components in a new and unique way.

The Machinery of Life

Methods and Applications Torsten Schwede. x <b>Computational Structural Biology</b> Chapter 24 New Frontiers in Characterizing Structure and Dynamics by NMR 655 M. Nilges, P. Markwick, T. Malliavin, W. Rieping and M. Habeck Section V SELECTED&nbsp;...

This is a comprehensive introduction to Landau-Lifshitz equations and Landau-Lifshitz-Maxwell equations, beginning with the work by Yulin Zhou and Boling Guo in the early 1980s and including most of the work done by this Chinese group led by Zhou and Guo since. The book focuses on aspects such as the existence of weak solutions in multi dimensions, existence and uniqueness of smooth solutions in one dimension, relations with harmonic map heat flows, partial regularity and long time behaviors. The book is a valuable reference book for those who are interested in partial differential equations, geometric analysis and mathematical physics. It may also be used as an advanced textbook by graduate students in these fields.

Systems Biology and Bioinformatics: A Computational Approach provides students with a comprehensive collection of the computational methods

The availability of molecular imaging and measurement systems enables today's biologists to swiftly monitor thousands of genes involved in a host of diseases, a critical factor in specialized drug development. Systems Biology and Bioinformatics: A Computational Approach provides students with a comprehensive collection of the computational methods

A Computational Approach

Systems Biology and Bioinformatics

... <b>computational structural biology</b> based on my own research experience, and is more of a review from the perspective of a computer scientist or applied mathematician on the subject. The book is focused on introducing computational and&nbsp;...

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

Lecture Notes on Computational Structural Biology

The main goals of this book are to provide an overview of various mathematical, statistical and computational methodologies used in the field to a wide range of researchers and students, and to address important yet technically challenging ...

Computational neuroanatomy is an emerging field that utilizes various non-invasive brain imaging modalities, such as MRI and DTI, in quantifying the spatiotemporal dynamics of the human brain structures in both normal and clinical populations. This discipline emerged about twenty years ago and has made substantial progress in the past decade. The main goals of this book are to provide an overview of various mathematical, statistical and computational methodologies used in the field to a wide range of researchers and students, and to address important yet technically challenging topics in further detail.

The Methods

Computational Neuroanatomy

The book would be useful for scientists and students in the field of protein science and Pharmacology etc. The book focuses on protein allostery in drug discovery.

The book focuses on protein allostery in drug discovery. Allosteric regulation, ʹthe second secret of lifeʹ, fine-tunes virtually most biological processes and controls physiological activities. Allostery can both cause human diseases and contribute to development of new therapeutics. Allosteric drugs exhibit unparalleled advantages compared to conventional orthosteric drugs, rendering the development of allosteric modulators as an appealing strategy to improve selectivity and pharmacodynamic properties in drug leads. The Series delineates the immense significance of protein allostery—as demonstrated by recent advances in the repertoires of the concept, its mechanistic mechanisms, and networks, characteristics of allosteric proteins, modulators, and sites, development of computational and experimental methods to predict allosteric sites, small-molecule allosteric modulators of protein kinases and G-protein coupled receptors, engineering allostery, and the underlying role of allostery in precise medicine. Comprehensive understanding of protein allostery is expected to guide the rational design of allosteric drugs for the treatment of human diseases. The book would be useful for scientists and students in the field of protein science and Pharmacology etc.

Protein Allostery in Drug Discovery

This book provides a comprehensive coverage of the basic principles of structural biology, as well as an up-to-date summary of some main directions of research in the field.

This book provides a comprehensive coverage of the basic principles of structural biology, as well as an up-to-date summary of some main directions of research in the field. The relationship between structure and function is described in detail for soluble proteins, membrane proteins, membranes, and nucleic acids.There are several books covering protein structure and function, but none that give a complete picture, including nucleic acids, lipids, membranes and carbohydrates, all being of central importance in structural biology.The book covers state-of-the-art research in various areas. It is unique for its breadth of coverage by experts in the fields. The book is richly illustrated with more than 400 color figures to highlight the wide range of structures.

Textbook Of Structural Biology (Second Edition)

This volume explores the use of mass spectrometry for biomedical applications. Chapters focus on specific therapeutic areas such as oncology, infectious disease and psychiatry.

This volume explores the use of mass spectrometry for biomedical applications. Chapters focus on specific therapeutic areas such as oncology, infectious disease and psychiatry. Additional chapters focus on methodology as well as new technologies and instrumentation. This volume provides readers with a comprehensive and informative manual that will allow them to appreciate mass spectrometry and proteomic research but also to initiate and improve their own work. Thus the book acts as a technical guide but also a conceptual guide to the newest information in this exciting field. Mass spectrometry is the central tool used in proteomic research today and is rapidly becoming indispensable to the biomedical scientist. With the completion of the human genome project and the genomic revolution, the proteomic revolution has followed closely behind. Understanding the human proteome has become critical to basic and clinical biomedical research and holds the promise of providing comprehensive understanding of human physiological processes. In addition, proteomics and mass spectrometry are bringing unprecedented biomarker discovery and are helping to personalize medicine.

Advancements of Mass Spectrometry in Biomedical Research

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts.

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.

Enhanced Performance and Applicability

Recent Advances of the Fragment Molecular Orbital Method

A light-hearted and analogy-filled companion to the authors&#39; acclaimed online course (http://coursera.org/course/bioinformatics), this book presents students with a dynamic approach to learning bioinformatics.

Bioinformatics Algorithms: an Active Learning Approach is one of the first textbooks to emerge from the recent Massive Online Open Course (MOOC) revolution. A light-hearted and analogy-filled companion to the authors' acclaimed online course (http://coursera.org/course/bioinformatics), this book presents students with a dynamic approach to learning bioinformatics. It strikes a unique balance between practical challenges in modern biology and fundamental algorithmic ideas, thus capturing the interest of students of biology and computer science students alike.Each chapter begins with a central biological question, such as "Are There Fragile Regions in the Human Genome?" or "Which DNA Patterns Play the Role of Molecular Clocks?" and then steadily develops the algorithmic sophistication required to answer this question. Hundreds of exercises are incorporated directly into the text as soon as they are needed; readers can test their knowledge through automated coding challenges on Rosalind (http://rosalind.info), an online platform for learning bioinformatics.The textbook website (http://bioinformaticsalgorithms.org) directs readers toward additional educational materials, including video lectures and PowerPoint slides.

An Active Learning Approach

Bioinformatics Algorithms

For each project the scientific background is described, along with the results achieved and methodology used. The book also describes the latest advances in high performance applications and reports on the performance and scaling numbers.

For the fourth time, the Leibniz Supercomputing Centre (LRZ) and the Com- tence Network for Technical, Scienti c High Performance Computing in Bavaria (KONWIHR) publishes the results from scienti c projects conducted on the c- puter systems HLRB I and II (High Performance Computer in Bavaria). This book reports the research carried out on the HLRB systems within the last three years and compiles the proceedings of the Third Joint HLRB and KONWIHR Result and Reviewing Workshop (3rd and 4th December 2007) in Garching. In 2000, HLRB I was the rst system in Europe that was capable of performing more than one Tera op/s or one billion oating point operations per second. In 2006 it was replaced by HLRB II. After a substantial upgrade it now achieves a peak performance of more than 62 Tera op/s. To install and operate this powerful system, LRZ had to move to its new facilities in Garching. However, the situation regarding the need for more computation cycles has not changed much since 2000. The demand for higher performance is still present, a trend that is likely to continue for the foreseeable future. Other resources like memory and disk space are currently in suf cient abundance on this new system.

Transactions of the Third Joint HLRB and KONWIHR Status and Result Workshop, Dec. 3-4, 2007, Leibniz Supercomputing Centre, Garching/Munich, Germany

High Performance Computing in Science and Engineering, Garching/Munich 2007

Three-Dimensional Electron Microscopy of Macromolecular Assemblies is the first systematic introduction to single-particle methods of reconstruction.

Three-Dimensional Electron Microscopy of Macromolecular Assemblies is the first systematic introduction to single-particle methods of reconstruction. It covers correlation alignment, classification, 3D reconstruction, restoration, and interpretation of the resulting 3D images in macromolecular assemblies. It will be an indispensable resource for newcomers to the field and for all using or adopting these methods.Key Features* Presents methods that offer an alternative to crystallographic techniques for molecules that cannot be crystallized* Describes methods that have been instrumental in exploring the three-dimensional structure of* the nuclear pore complex* the calcium release channel;* the ribosome* chaperonins