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Tuesday, May 5, 2020 | History

2 edition of Computing methods and the phase problem in X-ray crystal analysis found in the catalog.

Computing methods and the phase problem in X-ray crystal analysis

Raymond Pepinsky

Computing methods and the phase problem in X-ray crystal analysis

report of a conference held at the Pennsylvania State College, April 6-8, 1950.

by Raymond Pepinsky

  • 205 Want to read
  • 15 Currently reading

Published by X-ray Crystal Analysis Laboratory, Dept. of Physics, Pennsylvania State College in State College, Pa .
Written in English

    Subjects:
  • Crystallography, Mathematical,
  • Electronic calculating-machines,
  • X-rays

  • Edition Notes

    ContributionsPennsylvania State College. School of Chemistry and Physics. Dept. of Physics. X-ray Crystal Analysis Laboratory
    The Physical Object
    Pagination390 p. illus., ports., diagrs.
    Number of Pages390
    ID Numbers
    Open LibraryOL16022210M

    The process of hunt of a lead molecule is a long and a tedious process and one is often demoralized by the endless possibilities one has to search through. Fortunately, computational tools have come to the rescue and have undoubtedly played a pivotal role in rationalizing the path to drug discovery. Of all techniques, molecular docking has played a crucial role in computer . In order to determine crystal structures using microcrystals that are unsuitable for conventional synchrotron radiation (SR) beamlines, it is essential to develop effective experimental phasing methods in SFX. Phase determination is a central problem in protein crystallography and single-wavelength anomalous diffraction (SAD) (Wang, ) is Cited by:   International Team Reconstructs Nanoscale Virus Features from Correlations of Scattered X-rays to shed light on biological structure and dynamics that were previously impossible to observe with traditional X-ray methods. which are used for determining structure in a simpler problem, known as phase retrieval. IOS Press, Inc. Tepper Drive Clifton, VA USA. Tel: +1 Fax: +1 [email protected] For editorial issues, like the status of your submitted paper or proposals, write to [email protected].

      Small-angle x-ray scattering can be applied to a large variety of samples, with the majority consisting of two-phase systems. In multiphase systems where the electron density of one phase is drastically higher than that of the remaining phases a two-phase approximation can be made [ ].Cited by:


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Computing methods and the phase problem in X-ray crystal analysis by Raymond Pepinsky Download PDF EPUB FB2

Computing methods and the phase problem in X-ray crystal analysis. State College, Pa., X-ray Crystal Analysis Laboratory, Dept. of Physics, Pennsylvania State College, (OCoLC) Online version: Pepinsky, Ray, Computing methods and the phase problem in X-ray crystal analysis.

Conference on Computing Methods and the Phase Problem in X-ray Crystal Analysis ( University of Glasgow). Computing methods and the phase problem in X-ray crystal analysis. New York, Symposium Publications Division, Pergamon Press, (OCoLC) Material Type: Conference publication: Document Type: Book: All Authors.

CHAPTER 7 Methods and Problems of Crystal Structure Analysis* Various Forms of the Problem a. Description of the structure. In the preceding chapter we have paid little attention to the actual configuration of a crystal.

In this chapter we shall consider direct (phase probability) methods of solving the phase J. M., and Speakman, J. (Editors), Computing Methods and the Phase Problem in X-Ray Crystal Analysis, Oxford, Pergamon Press ().

Google Scholar. Rollett, J. (Editor), Computing Methods in Crystallography, Oxford, Pergamon Press (). Google Author: M. Ladd, R.

Palmer. Abstract. In this chapter, we consider direct methods, also known as phase probability methods, of solving the phase problem, together with Patterson search techniques, least-squares refinement, and other important procedures that are usually involved in the overall investigation of crystal and molecular structure are also : M.

Ladd, R. Palmer. Okaya and R. Pepinsky, In Computing Methods and the Phase Problem in X-Ray Crystal Analysis, p.Pepinsky and Speakman (eds.), Pergamon Press, London (). Read the latest articles of Talanta atElsevier’s leading platform of peer-reviewed scholarly literature.

book reviews. Acta Cryst. 15, doi: Computing methods and the Phase Problem in X-ray Analysis edited by R. Pepinsky, J. Robertson and J. Speakman. Read article. IUCr is a scientific union serving the interests of crystallographers and other scientists employing crystallographic methods.

Conference on Computing Methods and the Phase Problem in X-ray Crystal Analysis Glasgow. August A small conference under the above title is being planned by Prof. Ray Pepinsky and Prof. Monteath Robertson to be held in Glasgow, Scotland, during the week before.

The crystal and molecular structure of α‐thiophene‐ and α‐selenophene‐carboxylic acids. book reviews. Free Access. X‐ray metallography by A. Taylor PDF PDF Request permissions; Free Access. Computing methods and the Phase Problem in X‐ray Analysis edited by R.

Pepinsky, J. Robertson and J. Speakman G. Von Eller. X-ray powder diffraction is an ideal technique for the quantitative analysis of a multiphase sample. The intensities of diffraction lines of a phase in a multiphase sample are proportional to the phase fraction and the quantitative analysis can be obtained if the correction for the absorption of X-rays in the sample is performed.

Simple procedures of quantitative X-ray diffraction phase Author: Stanko Popović. Crystallography Made Crystal Clear makes crystallography accessible to readers who have no prior knowledge of the field or its mathematical basis. This is the most comprehensive and concise reference for beginning Macromolecular crystallographers, written by a.

Crystals, an international, peer-reviewed Open Access journal. Dear Colleagues, X-ray diffraction has been widely regarded as the most powerful technique for the structural study of crystalline samples during the last century, as it provides detailed information about the atomic structure of ordered solids regardless of the chemical nature of the sample.

Computing Methods and Phase Problem in X-Ray Crystal Analysis with M = W has been determined with single-crystal X-ray diffraction analysis. The.

X-ray crystallography (XRC) is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the.

Modern crystallographic methods originate from the synergy of two main research streams, the small-molecule and the macro-molecular streams. The first stream was able to definitively solve the phase problem for molecules up to atoms in the asymmetric unit.

The achievements obtained by the macromolecular stream are also impressive. A huge number of protein. Cruickshank, Computing Methods and the Phase Problem in X-Ray Crystal Analysis, Pergamon Press, Glasgow ().

Tarnopol'skii, Rentgen Automated System of. The first meeting was held at The Pennsylvania State College, Aprill, and was a memorable occasion.

Nearly a dozen distinguished crystallographers from Europe were present at a special conference called by Prof. Pepinsky on Computing Methods and the Phase Problem. Find helpful customer reviews and review ratings for Structure Determination by X-Ray Crystallography at Read honest and unbiased product reviews from our users/5.

The second part discusses both traditional and novel methods of solving the ``phase'' problem, the principal difficulty in x-ray structure determination. The third part considers how to extract the most information from the data and how to evaluate its by: Bragg’s description of diffraction by a crystal, although not physical, is useful to explain X-ray diffraction in an intuitive way and to provide a mathematical method for computing diffraction directions.

In Bragg’s representation, diffraction is described as the reflection of an X-ray beam by crystallographic planes defined by indices hkl. A complete account of the theory of the diffraction of x-rays by crystals with particular reference to the processes of determining the structures of protein molecules, this book is aimed primarily at structural biologists and biochemists but will also be valuable to those entering the field with a background in physical sciences or chemistry.

David Sayre, who died on 23 February, was a pioneer in crystallography and diffraction imaging, a visionary in X-ray microscopy and an architect of modern by: 4. Interferometry is a family of techniques in which waves, usually electromagnetic waves, are superimposed, causing the phenomenon of interference, which is used to extract information.

Interferometry is an important investigative technique in the fields of astronomy, fiber optics, engineering metrology, optical metrology, oceanography, seismology, spectroscopy (and its.

3 Methods in Crystal Structure Determination from X-Ray Diffraction X-Ray Diffraction of Semicrystalline Polymers, Basic Principles, Experimental Techniques for Polymer Crystals, Fourier Synthesis and the Phase Problem in Crystallography, X-Ray Fiber Diffraction Analysis, The volumes in the series, Methods in Molecular Biology, are conceived with the biochemist and molecular biologist in mind.

The present book, Crystallographic Methods andProtocols, concentrates on the use of X-ray crystallography to solve the detailed three­ dimensional structuresofproteins, nucleic acids, andtheir : Humana Press.

2dsin q = n l. which is known as the Bragg's law, after W.L. Bragg, who first proposed it. In the equation, l is the wavelength of the x-ray, q the scattering angle, and n an integer representing the order of the diffraction peak.

The Bragg's Law is one of most important laws used for interpreting x-ray diffraction data. Eagerly awaited, this second edition of a best-selling text comprehensively describes from a modern perspective the basics of x-ray physics as well as the completely new opportunities offered by synchrotron radiation.

Written by internationally acclaimed authors, the style of the book is to develop the basic physical principles without obscuring them with excessive. X-ray diffraction is stressed rather than metallurgy. The book is divided into three main parts —Fundamentals; experimental methods; and applications.

The subject of crystal structure is approached through, and, based on, the concept of the point lattice (Bravais lattice), because the point lattice of a substance is so closely related to its Format: On-line Supplement.

As stated above, the most difficult problem for ab initio determination of protein crystal structures is the so-called “phase problem”, i.e. to determine the phase angle of each measured reflection. This problem is easier in small molecule crystallography than PX since the small molecule crystals normally diffract to much higher resolution Cited by: Crystallographic image processing (CIP) is traditionally understood as being a set of key steps in the determination of the atomic structure of crystalline matter from high-resolution electron microscopy images obtained in a transmission electron microscope that is run in the parallel illumination term was created in the research group of Sven Hovmöller at.

This book offers an authoritative overview of the new developments in the field of analysis of matter by (in particular X-ray, electron and neutron) diffraction. It is composed of chapters written by leading experts on 'modern diffraction methods'.

In x-ray and neutron reflection studies of surface structure (see, e.g, [) precisely this problem arises with x-ray or neutron interaction potentials V(x) satisfying V(x) E 0 for x Cited by: This chapter shows that the goal of structural analysis is to obtain the distribution of atomic electron density in the unit cell starting from the diffraction data.

It is not possible to reach this goal in a unique and automatic way, because from the experimental data, only the magnitudes, but not the phases, of the structure factors may be obtained. Coherent diffractive imaging (CDI) is a “lensless” technique for 2D or 3D reconstruction of the image of nanoscale structures such as nanotubes, nanocrystals, porous nanocrystalline layers, defects, potentially proteins, and more.

In CDI, a highly coherent beam of x-rays, electrons or other wavelike particle or photon is incident on an object. The beam scattered by the object.

Unit cell. Crystal structure is described in terms of the geometry of arrangement of particles in the unit cell. The unit cell is defined as the smallest repeating unit having the full symmetry of the crystal structure.

The geometry of the unit cell is defined as a parallelepiped, providing six lattice parameters taken as the lengths of the cell edges (a, b, c) and the angles between them (α.

X-ray diffraction pattern can be interpreted in terms of the atomic arrangement in the crystal, Crystal structure determinations, scientific journals, databases Discovery of neutron diffraction Anomalous. dispersion. and absolute. configuration Solving the phase problem Patterson map Isomorphism Direct methods.

Dorothy Crowfoot Hodgkin was a pioneer in the use of x-ray crystallographic methods for the determination of crystal and molecular structures and is widely regarded as the founder of protein crystallography. She both developed the x-ray crystallographic methodology and used it to solve the molecular structures of a number of complex.

In this paper, a new algorithm for the solution of large-scale systems of differential-algebraic equations is described. It is based on the integration methods in the solver DASSL, but instead of a direct method for the associated linear systems which arise at each time step, we apply the preconditioned GMRES iteration in combination with an Inexact Newton by: solidification or crystal phase change, by in-situ X-ray diffraction measurement, the acquisition time of the X-ray diffraction images at each temperature needs to be as short as possible.

0D and 1D detectors take time to scan the detector and prepare for operation. Conventional 2D detectors also have a problem in that the X-ray. The basic techniques of analysis of co-crystals involve especially solid state analysis methods (Zakrzewski & Zakrzewski, ; Dohnal et al., ), i.e.

vibration-rotation spectroscopy, solid state NMR, thermal analysis, microscopy techniques and X-ray diffraction. The most often used solid-state analytical techniques will be discussed by: 3.Identical lead compounds are discovered in a traditional high-throughput screen and structure-based virtual high-throughput screen.

I, X-ray crystal structures of 1 and 18 bound to the ATP-binding site of the TβR-I kinase domain discovered using traditional high-throughput nd 1, shown as the thinner wire-frame is the original hit from the HTS and is Cited by: Workshops are designed for individuals in the same field, discipline or interests to network and learn the most recent developments and techniques.

As opposed to a session, workshops hold potential for participants to receive some personal attention and the chance to share. ACA workshops are conducted by individuals who have real experience and.