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Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding
This work contains refereed papers presented at an interdisciplinary scientific meeting attended by a mix of leading biochemists and computer scientists held at DIMACS in March 1995. It describes the development of a variety of new methods which are being developed for attacking the important problem of molecular structure. It is intended for graduate students and researchers in numerical analysis, molecular biology, biochemistry, computer science, engineering, and operations.
Structural Biology
Over the years since NMR was first applied to solve problems in structural biology, it has undergonedramaticdevelopmentsinbothNMRinstrumenthardwareandmethodology. While it is established that NMR is one of the most powerful tools for understanding biological p- cesses at the atomic level, it has become increasingly difficult for authors and instructors to make valid decisions concerning the content and level for a graduate course of NMR in str- turalbiology. BecausemanyofthedetailsinpracticalNMRarenotdocumentedsystematically, students entering the field have to learn the experiments and methods through communication with other experienced students or experts. Often such a learning process is...
Computational Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance Spectroscopy
This volume is the scientific chronicle of the NATO Advanced Research Workshop on Computational Aspects of the Study of Biological Macro molecules by Nuclear Magnetic Resonance Spectroscopy, which was held June 3-8, 1990 at Il Ciocco, near Barga, Italy. The use of computers in the study of biological macromolecules by NMR spectroscopy is ubiquitous. The applications are diverse, including data col lection, reduction, and analysis. Furthermore, their use is rapidly evolv ing, driven by the development of new experimental methods in NMR and molecular biology and by phenomenal increases in computational perfor mance available at reasonable cost. Computers no longer merely facilitate, but are now absolutely essential in the study of biological macromolecules by NMR, due to the size and complexity of the data sets that are obtained from modern experiments. The Workshop, and this proceedings volume, provide a snapshot of the uses of computers in the NMR of biomolecules. While by no means exhaustive, the picture that emerges illustrates both the· importance and the diversity of their application.
Biophysics and Structure to Counter Threats and Challenges
This ASI brought together a diverse group of experts who span virology, biology, biophysics, chemistry, physics and engineering. Prominent lecturers representing world renowned scientists from nine (9) different countries, and students from around the world representing eighteen (18) countries, participated in the ASI organized by Professors Joseph Puglisi (Stanford University, USA) and Alexander Arseniev (Moscow, RU). The central hypothesis underlying this ASI was that interdisciplinary research, merging principles of physics, chemistry and biology, can drive new discovery in detecting and fighting chemical and bioterrorism agents, lead to cleaner environments and improved energy sources, and help propel development in NATO partner countries. At the end of the ASI students had an appreciation of how to apply each technique to their own particular research problem and to demonstrate that multifaceted approaches and new technologies are needed to solve the biological challenges of our time. The course succeeded in training a new generation of biologists and chemists who will probe the molecular basis for life and disease.
X-PLOR
X-PLOR is a highly sophisticated computer program that provides an interface between theoretical foundations and experimental data in structural biology, with specific emphasis on X-ray crystallography and nuclear magnetic resonance spectroscopy in solution of large biological macro-molecules. This manual to X-PLOR Version 3.1 presents the theoretical background, syntax, and function of the program and also provides a comprehensive list of references and sample input files with comments. It is intended primarily for researchers and students in the fields of computational chemistry, structural biology, and computational molecular biology.
Molecular Dynamics
Molecular dynamics is an important technique with applications in many areas, including drug design, protein engineering, macromolecular structure determination, and molecular recognition. This book concentrates on these exciting applications while briefly summarizing the essential mathematical background. Using standard molecular dynamics and related algorithms, results are presented on protein, carbohydrate, and nucleotide modeling and dynamics. Chapters covering relatively new applications, such as simulated annealing protocol and the free energy perturbation method, are also included. Molecular biologists, biochemists, and researchers in structural molecular biology, chemistry, crystallography, and computer modelling will find this book a useful reference resource.
NMR in Supramolecular Chemistry
NMR is better suited than any other experimental technique for the characterization of supramolecular systems in solution. The presentations included here can be broadly divided into three classes. The first class illustrates the state of the art in the design of supramolecular systems and includes examples of different classes of supramolecular complexes: catenanes, rotaxanes, hydrogen-bonded rosettes, tubes, capsules, dendrimers, and metal-containing hosts. The second class comprises contributions to NMR methods that can be applied to address the main structural problems that arise in supramolecular chemistry. The third class includes biological supramolecular systems studied by state-of-the-art NMR techniques.
Macromolecular Crystallography
Annotation Accurate molecular structures is vital for rational drug design and for structure based functional studies directed toward the development of effective therapeutic agents and drugs. Crystallography can reliably predict structure, both in terms of folding and atomic details of bonding. * Phases * Map interpretation and refinement * Analysis and software.
Workshop on Molecular Dynamics on Parallel Computers
Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
