Direct Phasing in Crystallography
Fundamentals and Applications
Sorozatcím: International Union of Crystallography Monographs on Crystallography; 8;
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A termék adatai:
- Kiadó OUP Oxford
- Megjelenés dátuma 1998. november 26.
- Kötetek száma laminated boards
- ISBN 9780198500728
- Kötéstípus Keménykötés
- Terjedelem792 oldal
- Méret 241x162x51 mm
- Súly 1353 g
- Nyelv angol
- Illusztrációk 8 halftones, 226 line drawings 0
Kategóriák
Rövid leírás:
Crystal structure solution provides important information for a wide variety of problems - material science, earth science, chemistry and biotechnologies benefit by the knowledge of the structural parameters. Direct Methods are the most widely used techniques for solving the crystal structures of small molecules and are finding important applications in macromolecular crystallography. This book offers both a comprehensive description of the field and an invaluable reference tool and so will appeal to a wide variety of scientists from undergraduate physics, chemistry, biochemistry and mineralogy students to the professional crystallographer.
TöbbHosszú leírás:
Direct methods are, at present, applied to a large variety of cases: X-ray, neutron or electron data; single crystal and powder data; small molecules and macromolecules. While direct methods solved in practice the phase problem for small molecules, their application to macromolecules is recent and still undergoing strong development. The fundamentals of the methods are described: in particular it is shown how the methods can be optimized for powder, neutron or electron data, and how they can be integrated with isomorphous replacement, molecular replacement and anomalous dispersion techniques. Maximum Entropy methods are also described and discussed. Sets of test structures are used to verify, throughout the various chapters, the mathematical techniques there described and to provide practical examples of applications. This book will appeal to a wide variety of readers - offering both a comprehensive description of direct methods in crystallography and an invaluable reference tool. The first three chapters can be considered as an introduction to the field, with sufficient material to constitute a university course and for allowing the expert use of most direct methods programs. Subsequent chapters are aimed at graduate students and working crystallographers. Basic results are described and discussed in the main body of the text, while the appendices compliment these with in depth mathematical details. The quoted literature is extremely wide and the interested reader can find suggestions for future work and further reading throughout the book.
' This book offers both a comprehensive description of the field and a invaluable reference tool and so will appeal to a wide variety of scientists from undergraduate physics, chemistry, biochemistry and minerology students to the professional crystallographer' Zeitschrift fur Kristallographie
Tartalomjegyzék:
Wilson statistics
About pseudosymmetries
Fourier series of representation
A modified Wilson plot procedure
Structure invariants and semi-invariants and the origin problem
Triplet invariant estimation and classical direct phasing procedures
Other multi-solution methods
Direct methods and real space properties
Direct methods and Patterson map properties: additional approaches
Estimating structures semi-invariants from Harker sections
Patterson deconvolution methods
The method of joint probability distributions
P(E) and the saddle point method
Representations of structure invariants and semi-invariants
Two algebraic propositions
The probabilistic estimation of triplet invariants
The probabilistic estimation of quartet invariants
Mathematical derivation of the phase relationship
Mathematical derivation of the sign relationship
Special quartets
The probabilistic estimation of quintet invariants
The probabilistic estimation of 1- and 2- phase structure semi-invariants
Some mathematical details about the (1 estimates
Probabilistic determinantal approaches
Phasing neutron and electron data
About the elastic scattering of electrons: the kinematical approximation
About HREM image formation
Direct phasing from powder data
Macromolecular crystallography techniques and traditional direct methods
Crick and Magdoff relation
Protein phase estimate incorporating the treatment of errors
Solvent flattening
About Fourier synthesis of large use in macromolecular crystallography
Solvent content according to Matthews
Ab initio calculation of low-resolution envelopes
The integration of direct methods with isomorphous replacement techniques
Karle's Algebraic rule Riso
About local scaling
The integration of direct methods with anomalous dispersion techniques
Probabilistic treatment of the errors in the SIRAS case
Coefficients in the distribution
The maximal SAS principle
Molecular replacement techniques and direct methods
