Distance Geometry and Conformational Calculations PDF Download
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Author: G. M. Crippen
Publisher: Research Studies Press Limited
ISBN:
Category : Mathematics
Languages : en
Pages : 72
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Book Description
Author: G. M. Crippen
Publisher: Research Studies Press Limited
ISBN:
Category : Mathematics
Languages : en
Pages : 72
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Book Description
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126094
Category : Science
Languages : en
Pages : 482
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Book Description
Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt
Author: G. M. Crippen
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 566
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Book Description
Author: Antonio Mucherino
Publisher: Springer Science & Business Media
ISBN: 1461451280
Category : Mathematics
Languages : en
Pages : 436
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Book Description
This volume is a collection of research surveys on the Distance Geometry Problem (DGP) and its applications. It will be divided into three parts: Theory, Methods and Applications. Each part will contain at least one survey and several research papers. The first part, Theory, will deal with theoretical aspects of the DGP, including a new class of problems and the study of its complexities as well as the relation between DGP and other related topics, such as: distance matrix theory, Euclidean distance matrix completion problem, multispherical structure of distance matrices, distance geometry and geometric algebra, algebraic distance geometry theory, visualization of K-dimensional structures in the plane, graph rigidity, and theory of discretizable DGP: symmetry and complexity. The second part, Methods, will discuss mathematical and computational properties of methods developed to the problems considered in the first chapter including continuous methods (based on Gaussian and hyperbolic smoothing, difference of convex functions, semidefinite programming, branch-and-bound), discrete methods (based on branch-and-prune, geometric build-up, graph rigidity), and also heuristics methods (based on simulated annealing, genetic algorithms, tabu search, variable neighborhood search). Applications will comprise the third part and will consider applications of DGP to NMR structure calculation, rational drug design, molecular dynamics simulations, graph drawing and sensor network localization. This volume will be the first edited book on distance geometry and applications. The editors are in correspondence with the major contributors to the field of distance geometry, including important research centers in molecular biology such as Institut Pasteur in Paris.
Author: G. M. Crippen
Publisher: John Wiley & Sons
ISBN:
Category : Conformational analysis
Languages : en
Pages : 564
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Book Description
Author: Leo Liberti
Publisher: Springer
ISBN: 3319607928
Category : Mathematics
Languages : en
Pages : 141
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Book Description
This textbook, the first of its kind, presents the fundamentals of distance geometry: theory, useful methodologies for obtaining solutions, and real world applications. Concise proofs are given and step-by-step algorithms for solving fundamental problems efficiently and precisely are presented in Mathematica®, enabling the reader to experiment with concepts and methods as they are introduced. Descriptive graphics, examples, and problems, accompany the real gems of the text, namely the applications in visualization of graphs, localization of sensor networks, protein conformation from distance data, clock synchronization protocols, robotics, and control of unmanned underwater vehicles, to name several. Aimed at intermediate undergraduates, beginning graduate students, researchers, and practitioners, the reader with a basic knowledge of linear algebra will gain an understanding of the basic theories of distance geometry and why they work in real life.
Author: Leonard M. Blumenthal
Publisher:
ISBN:
Category :
Languages : en
Pages : 348
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Book Description
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 047012606X
Category : Science
Languages : en
Pages : 547
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Book Description
This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Author: M.D. Kemple
Publisher: Springer Science & Business Media
ISBN: 1461303877
Category : Science
Languages : en
Pages : 373
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Book Description
The contemplation of truth and beauty is the proper object for which we were created, which calls forth the most intense desires of the soul, and of which it never tires -Hazlitt In his Nobel lecture Purcell commented that when he saw snow in New England after the discovery of NMR, it appeared like "heaps of protons quietly precessing in earth's magnetic field. " If he were to make the comment in the context of how NMR is being used today, he could have conjured up an image of hydrogen, carbon, and nitrogen nuclei in proteins of an earthbound 8rganism subtly orchestrating a quiet symphony of frequencies, from 150 Hz to 2 kHz, carrying clues to the three-dimensional structure of the macromolecules. The manner in which the basic discoveries of Bloch and Purcell have led to the emergence of NMR, several decades later, as a major technique of biological and medical physics (and chemistry) is a striking example of the power of basic research. It is also a fascinating saga whereby whenever it was felt that the field had reached a plateau, new directions, new technologies, and sometimes serendipity produced new developments that revolutionized the technique and enhanced its capability. As Richard Ernst points out "NMR is intellectually attractive, . . . the practical importance of NMR is enormous, and can justify much of the playful activities of an addicted spectroscopist" (Nobel lecture).
Author: G.D. Fasman
Publisher: Springer Science & Business Media
ISBN: 1475725086
Category : Science
Languages : en
Pages : 739
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Book Description
''Excellent and very timely....It will undoubtedly become a standard reference for the application of circular dichroism (CD) to biomolecules.'' --- Quarterly Review of Biology, March 1997 ''[T]estament to the book's utility is the fact that during the course of my review I had to 'rescue' it from the desks of graduate students on an almost daily basis. In summary, this is a great book.'' --- American Scientist ''Well documented chapters provide a very good insight into the problems surrounding the conformation of biomacromolecules...An indispensible source of information.'' --- Nahrung, 42(2), 1998 Renowned experts present the first state-of-the-art description of circular dichroism spectroscopy (CD). Chapters present in-depth discussions of the history of the field, the theory of CD for application to globular proteins, membrane proteins, peptides, nucleic acids and their interactions, carbohydrates, and instrumentation. Discussions also feature new techniques using synchrotron radiation, vibrational Raman optical activity, and vibrational CD. More than 250 illustrations supplement the text.
