图书简介
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.
1: Wilson statistics; 1.A: About pseudosymmetries; 1.B: Fourier series of representation; 1.C: A modified Wilson plot procedure; 2: Structure invariants and semi-invariants and the origin problem; 3: Triplet invariant estimation and classical direct phasing procedures; 3.A: Other multi-solution methods; 4: Direct methods and real space properties; 4.A: Direct methods and Patterson map properties: additional approaches; 4.B: Estimating structures semi-invariants from Harker sections; 4.C: Patterson deconvolution methods; 5: The method of joint probability distributions; 5.A: P(E) and the saddle point method; 6: Representations of structure invariants and semi-invariants; 6.A: Two algebraic propositions; 7: The probabilistic estimation of triplet invariants; 7.A: The probabilistic estimation of quartet invariants; 8.A: Mathematical derivation of the phase relationship; 8.B: Mathematical derivation of the sign relationship; 8.C: Special quartets; 9: The probabilistic estimation of quintet invariants; 10: The probabilistic estimation of 1- and 2- phase structure semi-invariants; 10.A: Some mathematical details about the (1 estimates; 11: Probabilistic determinantal approaches; 12: Phasing neutron and electron data; n 12.AAbout the elastic scattering of electrons: the kinematical approximation; 12.B: About HREM image formation; 13: Direct phasing from powder data; 14: Macromolecular crystallography techniques and traditional direct methods; 14.A: Crick and Magdoff relation; 14.B: Protein phase estimate incorporating the treatment of errors; 14.C: Solvent flattening; 14.D: About Fourier synthesis of large use in macromolecular crystallography; 14.E: Solvent content according to Matthews; 14.F: Ab initio calculation of low-resolution envelopes; 15: The integration of direct methods with isomorphous replacement techniques; 15.A: Karle’s Algebraic rule Riso; 15.B: About local scaling; 16: The integration of direct methods with anomalous dispersion techniques; 16.A: Probabilistic treatment of the errors in the SIRAS case; 16.B: Coefficients in the distribution; 16.C: The maximal SAS principle; 17: Molecular replacement techniques and direct methods
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