Anita R. Maguire

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BACKGROUND Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion. RESULTS Confab generates conformations using the 'torsion driving approach' which(More)
  • Kevin S. Eccles, Stephen P. Stokes, Carla A. Daly, Nicola M. Barry, Sharon P. McSweeney, Damian J. O’Neill +6 others
  • 2011
An evaluation of the Bruker SMART X2S for the collection of crystallographic diffraction data, structure solution and refinement is carried out with a variety of materials with different electron densities, presenting some of the successes and challenges of automation in chemical crystallography.
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