Orkid Coskuner

Summary

Affiliation: National Institute of Standards and Technology
Country: USA

Publications

  1. ncbi Preferred conformation of the glycosidic linkage of methyl-beta-mannose
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Chem Phys 127:015101. 2007
  2. ncbi Water dissociation in the presence of metal ions
    Orkid Coskuner
    National Institute of Standards and Technology, 100 Bureau Drive, Stop 8380, Gaithersburg, MD 20899-8380, USA
    Angew Chem Int Ed Engl 46:7853-5. 2007
  3. ncbi Coordination studies of Al-EDTA in aqueous solution
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20889, USA
    J Phys Chem A 112:2628-33. 2008
  4. ncbi Identification of active sites of biomolecules. 1. Methyl-alpha-mannopyranoside and Fe(III)
    Orkid Coskuner
    Computational Chemistry Group, Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Phys Chem A 112:2940-7. 2008
  5. ncbi Glycosidic linkage conformation of methyl-alpha-mannopyranoside
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Chem Phys 129:045102. 2008
  6. ncbi Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
    Orkid Coskuner
    Computational Chemistry Group, Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Phys Chem A 113:2491-9. 2009
  7. ncbi Dynamic and structural properties of aqueous arsenic solutions
    Orkid Coskuner
    National Institute of Standards and Technology, 100 Bureau Drive, Stop 8320, Gaithersburg, Maryland 20899 8320, USA
    Chemphyschem 10:1187-9. 2009

Collaborators

Detail Information

Publications7

  1. ncbi Preferred conformation of the glycosidic linkage of methyl-beta-mannose
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Chem Phys 127:015101. 2007
    ..This study demonstrates the importance of ab initio molecular dynamics simulations in studying the structural properties of carbohydrate-water interactions...
  2. ncbi Water dissociation in the presence of metal ions
    Orkid Coskuner
    National Institute of Standards and Technology, 100 Bureau Drive, Stop 8380, Gaithersburg, MD 20899-8380, USA
    Angew Chem Int Ed Engl 46:7853-5. 2007
  3. ncbi Coordination studies of Al-EDTA in aqueous solution
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20889, USA
    J Phys Chem A 112:2628-33. 2008
    ..Furthermore, the predicted crystalline and solution-phase structures of AlEDTA- are similar and agree well with recent X-ray measurements, supporting the strong chelating nature of this metal-organic complex in aqueous solution...
  4. ncbi Identification of active sites of biomolecules. 1. Methyl-alpha-mannopyranoside and Fe(III)
    Orkid Coskuner
    Computational Chemistry Group, Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Phys Chem A 112:2940-7. 2008
    ..Thus, we demonstrate the importance of chemical reactivity calculations and CPMD simulations in predicting the active sites of biological molecules toward metal cations...
  5. ncbi Glycosidic linkage conformation of methyl-alpha-mannopyranoside
    Orkid Coskuner
    Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Chem Phys 129:045102. 2008
    ..This study emphasizes the importance of ab initio MD simulations for studying the structural properties of carbohydrates in aqueous solution...
  6. ncbi Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
    Orkid Coskuner
    Computational Chemistry Group, Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8380, Gaithersburg, Maryland 20899, USA
    J Phys Chem A 113:2491-9. 2009
    ....
  7. ncbi Dynamic and structural properties of aqueous arsenic solutions
    Orkid Coskuner
    National Institute of Standards and Technology, 100 Bureau Drive, Stop 8320, Gaithersburg, Maryland 20899 8320, USA
    Chemphyschem 10:1187-9. 2009
    ..The mechanisms for water dissociation around three arsenic ions (see picture) and structural details of the resulting aqueous complexes are presented...