Crystallochemistry laboratory

Faculty of Chemistry, University of Warsaw

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The specific objectives of the project
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Implementation of aspherical atom formalism in existing macromolecular software.
The aspherical atom formalism will be implemented in PHENIX, in cooperation with Dr Paul Adams, PHENIX Program Director, California. PHENIX (Python-based Hierarchical ENvironment for Integrated Xtallography) has been developed for the automation of crystallographic structure solution.

Extension and optimization of the aspherical atom databank.
New atom types will be continuously added to the UBDB databank. We will especially focus on selected metal ions which are crucial for a complex description of biologically important chemical systems, e.g protein - nucleic acid complexes. Although electrostatic properties derived from the databank are of satisfactory quality, there is still room for further improvements. We will test the ability of quantum-mechanics computations at the higher level of theory to obtain molecular densities, work on improvements in atom type definitions and attempt to include the crystal field effect of neighboring molecules into the databank.

Large-scale test on available high-resolution macromolecular data.
We will apply the transferable aspherical atom model (TAAM) refinement to three types of data sets to show to what extent TAAM refinement is better than the use of the conventional spherical atom scattering factor model: a. idealized theoretical data and ultrahigh-resolution (<0.6 Å) experimental data for oligopeptides and other small biomolecules b. macromolecular data with resolution of ~0.6-~1.0Å. c. macromolecular data with resolution of ~1.0Å.

Last Updated on Monday, 10 February 2014 08:53  
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