Now showing items 1-6 of 6

    • Autonomous Symmetry Analysis and Structure Prototyping for Materials Discovery 

      Hicks, David Jonathan (2019)
      The structure-property relationship is the foundation for materials modeling, predicting the behavior of compounds based on structural characteristics. With the advancement of ab initio methods and high performance computing, ...
    • Computational crystallization. 

      Altan, Irem; Charbonneau, Patrick; Snell, Edward H (Arch Biochem Biophys, 2016-07-15)
      Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process ...
    • Crystal Symmetry Algorithms in a High-Throughput Framework for Materials Research 

      Taylor, Richard Hansen (2013)
      The high-throughput framework AFLOW that has been developed and used successfully over the last decade is improved to include fully-integrated software for crystallographic symmetry characterization. The standards used in ...
    • Soft matter perspective on protein crystal assembly. 

      Fusco, Diana; Charbonneau, Patrick (Colloids Surf B Biointerfaces, 2016-01-01)
      Crystallography may be the gold standard of protein structure determination, but obtaining the necessary high-quality crystals is also in some ways akin to prospecting for the precious metal. The tools and models developed ...
    • Structure-Function Studies in Sulfite Oxidase with Altered Active Sites 

      Qiu, James (2009)
      Sulfite oxidase, a metabolically important enzyme, catalyzes the physiologically critical conversion of sulfite to sulfate in the terminal step of the degradation of sulfur containing compounds. The enzyme has been the focus ...
    • Using C-Alpha Geometry to Describe Protein Secondary Structure and Motifs 

      Williams, Christopher Joseph (2015)
      X-ray crystallography 3D atomic models are used in a variety of research areas to understand and manipulate protein structure. Research and application are dependent on the quality of the models. Low-resolution experimental ...