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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
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Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
Determination of Crystal Structures01:29

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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

A third blind test of crystal structure prediction.

G M Day1, W D S Motherwell, H L Ammon

  • 1The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England. gmd27@cam.ac.uk

Acta Crystallographica. Section B, Structural Science
|September 28, 2005
PubMed
Summary

The third crystal structure prediction blind test (CSP2004) saw lower success rates, highlighting the need for improved energy models and search methods for predicting complex crystal structures.

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • The Cambridge Crystallographic Data Centre hosted the third collaborative crystal structure prediction (CSP2004) blind test, building on previous successful events (CSP1999, CSP2001).
  • Eighteen research groups participated, employing diverse methods, primarily focused on global lattice energy minimization for crystal structure prediction.

Purpose of the Study:

  • To assess current capabilities in crystal structure prediction through a collaborative blind test.
  • To identify limitations in prediction methodologies, particularly concerning complex structures and flexible molecules.

Main Methods:

  • Participants received molecular diagrams and submitted three predicted crystal structures for each molecule.
  • Unlike previous tests, no restrictions were placed on space groups or the number of molecules per asymmetric unit (Z' = 2 allowed).
  • A replacement molecule was provided when one test molecule's blind status was compromised.

Main Results:

  • Success rates were lower than in prior tests, with only one successful prediction among the 'blind' molecules.
  • The simplest rigid molecule's structure was not predicted, partly due to its crystallization with two molecules in the asymmetric unit.
  • No successful predictions were made for the flexible molecule, mirroring outcomes from the 2001 blind test.

Conclusions:

  • Improved energy models are crucial for accurately describing conformational and packing energies simultaneously.
  • Enhanced search procedures are needed for crystals with multiple independent molecules and conformational flexibility.
  • Accurate prediction of thermodynamically favored polymorphs requires addressing these limitations and understanding nucleation/growth processes.