All Stories

  1. Negative allosteric modulators of cannabinoid receptor 2: protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist

    Article • Journal of Biomolecular Structure and Dynamics, February 2019, Taylor & Francis

    Professor Robert J Doerksen, Pankaj Pandey

  2. Asphodosides A-E, anti-MRSA metabolites from Asphodelus microcarpus

    Article • Phytochemistry, September 2014, Elsevier

    Professor Robert J Doerksen

  3. Identification of natural products as inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase to manage Alzheimer's disease

    Article • Planta Medica, July 2014, Thieme Publishing Group

    Professor Robert J Doerksen

  4. Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits

    Article • Planta Medica, July 2014, Thieme Publishing Group

    Professor Robert J Doerksen

  5. Computationally assisted assignment of highly strained isochromene nucleus

    Article • Planta Medica, July 2014, Thieme Publishing Group

    Professor Robert J Doerksen

  6. Hydroxylated Derivatives of NPC1161: Theoretical Insights into Their Potential Toxicity and the Feasibility and Regioselectivity of Their Formation

    Article • The Journal of Physical Chemistry A, July 2014, American Chemical Society (ACS)

    Professor Robert J Doerksen

  7. Isolation and characterization of new secondary metabolites from Asphodelus microcarpus

    Article • Medicinal Chemistry Research, February 2014, Springer Science + Business Media

    Professor Robert J Doerksen

  8. Quinone propionic acid-based redox-triggered polymer nanoparticles for drug delivery: Computational analysis andin vitroevaluation

    Article • Journal of Applied Polymer Science, February 2014, Wiley

    Professor Robert J Doerksen

  9. Structure of the cannabinoid receptor 1: homology modeling of its inactive state and enrichment study based on CB1 antagonist docking

    Article • MedChemComm, January 2014, Royal Society of Chemistry

    Professor Robert J Doerksen

  10. Methemoglobin Generation by 8-Aminoquinolines: Effect of Substitution at 5-Position of Primaquine

    Article • Chemical Research in Toxicology, November 2013, American Chemical Society (ACS)

    Professor Robert J Doerksen

  11. Drug activity prediction using multiple-instance learning via joint instance and feature selection

    Article • BMC Bioinformatics, October 2013, Springer Science + Business Media

    Professor Robert J Doerksen

  12. Significance of endangered and threatened plant natural products in the control of human disease

    Article • Proceedings of the National Academy of Sciences, September 2013, Proceedings of the National Academy of Sciences

    Professor Robert J Doerksen

  13. Configurational assignments of conformationally restricted bis-monoterpene hydroquinones: Utility in exploration of endangered plants

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, August 2013, Elsevier

    Professor Robert J Doerksen

  14. A novel natural phenyl alkene with cytotoxic activity

    Article • Tetrahedron Letters, July 2013, Elsevier

    Professor Robert J Doerksen

  15. Docking Challenge: Protein Sampling and Molecular Docking Performance

    Article • Journal of Chemical Information and Modeling, April 2013, American Chemical Society (ACS)

    Professor Robert J Doerksen

  16. Quantitative Structure-activity Relationships of Imidazole-containing Farnesyltransferase Inhibitors Using Different Chemometric Methods

    Article • Medicinal Chemistry, February 2013, Bentham Science Publishers

    Professor Robert J Doerksen, Dr Ali Shayanfar

  17. Computationally Assisted Assignment of Kahalalide Y Configuration Using an NMR-Constrained Conformational Search

    Article • Journal of Natural Products, January 2013, American Chemical Society (ACS)

    Professor Robert J Doerksen

  18. Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: a QM/MM study

    Article • MedChemComm, January 2013, Royal Society of Chemistry

    Professor Robert J Doerksen

  19. Implementation of multiple-instance learning in drug activity prediction

    Article • BMC Bioinformatics, September 2012, Springer Science + Business Media

    Professor Robert J Doerksen

  20. Combined Rule Extraction and Feature Elimination in Supervised Classification

    Article • IEEE Transactions on NanoBioscience, September 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Robert J Doerksen

  21. Molecular Modeling to Provide Insight into the Substrate Binding and Catalytic Mechanism of Human Biliverdin-IXα Reductase

    Article • The Journal of Physical Chemistry B, August 2012, American Chemical Society (ACS)

    Professor Robert J Doerksen

  22. Hydroxylation Derivatives of Some 8-Aminoquinoline Compounds: Theoretical Insights into Their Toxicity, Feasibility, and Regioselectivity.

    Article • Planta Medica, March 2012, Thieme Publishing Group

    Professor Robert J Doerksen

  23. Multi-class Joint Rule Extraction and Feature Selection for Biological Data

    Article • November 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Robert J Doerksen

  24. Leveraging domain information to restructure biological prediction

    Article • BMC Bioinformatics, October 2011, Springer Science + Business Media

    Professor Robert J Doerksen

  25. Natural prenylated resveratrol analogs arachidin-1 and -3 demonstrate improved glucuronidation profiles and have affinity for cannabinoid receptors

    Article • Xenobiotica, October 2011, Informa Healthcare

    Professor Robert J Doerksen

  26. Computational study on the conformations of gambogic acid

    Article • Chemical Physics Letters, August 2011, Elsevier

    Professor Robert J Doerksen

  27. DFT Study on the Radical Anions Formed by Primaquine and Its Derivatives

    Article • Chemical Research in Toxicology, July 2011, American Chemical Society (ACS)

    Professor Robert J Doerksen

  28. Assignment of absolute configuration of sulfinyl dilactones: Optical rotations and 1H NMR experiment and DFT calculations

    Article • Journal of Molecular Structure, February 2011, Elsevier

    Professor Robert J Doerksen

  29. Methemoglobinemia Caused by 8-Aminoquinoline Drugs: DFT Calculations Suggest an Analogy to H4B’s Role in Nitric Oxide Synthase

    Article • Journal of the American Chemical Society, January 2011, American Chemical Society (ACS)

    Professor Robert J Doerksen

  30. ChemInform Abstract: Polarizabilities of Oxazoles: Ab initio Calculations and Simple Models

    Article • ChemInform, August 2010, Wiley

    Professor Robert J Doerksen

  31. Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop

    Article • Journal of Proteome Research, August 2010, American Chemical Society (ACS)

    Professor Robert J Doerksen

  32. Biochemical and structural consequences of a glycine deletion in the α-8 helix of protoporphyrinogen oxidase

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, July 2010, Elsevier

    Dr Franck E Dayan, Professor Robert J Doerksen

  33. Computational study on the conformations of mitragynine and mitragynaline

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    Professor Robert J Doerksen

  34. Computational model of hepatitis B virus DNA polymerase: Molecular dynamics and docking to understand resistant mutations

    Article • Protein Science, March 2010, Wiley

    Professor Robert J Doerksen

  35. Template-Based Protein Modeling: Recent Methodological Advances

    Article • Current Topics in Medicinal Chemistry, January 2010, Bentham Science Publishers

    Professor Robert J Doerksen

  36. Polyketide-peroxides from a Species of Jamaican Plakortis (Porifera: Demospongiae)

    Article • Australian Journal of Chemistry, January 2010, CSIRO Publishing

    Professor Robert J Doerksen

  37. Structure−Activity Relationship and Mechanism of Action Studies of Manzamine Analogues for the Control of Neuroinflammation and Cerebral Infections

    Article • Journal of Medicinal Chemistry, December 2009, American Chemical Society (ACS)

    Professor Robert J Doerksen, Yeun-Mun Choo

  38. Semisynthetic latrunculin B analogs: Studies of actin docking support a proposed mechanism for latrunculin bioactivity

    Article • Bioorganic & Medicinal Chemistry, November 2009, Elsevier

    Professor Robert J Doerksen

  39. Three-dimensional quantitative structure–farnesyltransferase inhibition analysis for some diaminobenzophenones

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, October 2009, Taylor & Francis

    Professor Robert J Doerksen

  40. Structure−Activity Relationship and Comparative Docking Studies for Cycloguanil Analogs as PfDHFR-TS Inhibitors

    Article • Journal of Chemical Information and Modeling, July 2009, American Chemical Society (ACS)

    Professor Robert J Doerksen

  41. Imidazole-containing farnesyltransferase inhibitors: 3D quantitative structure–activity relationships and molecular docking

    Article • Journal of Computer-Aided Molecular Design, May 2009, Springer Science + Business Media

    Professor Robert J Doerksen

  42. Free Energy Calculations on the Binding of Natural Latrunculins and Semi-synthetic Derivatives to G-Actin

    Article • Planta Medica, March 2009, Thieme Publishing Group

    Professor Robert J Doerksen

  43. Topological Polar Surface Area: A Useful Descriptor in 2D-QSAR

    Article • Current Medicinal Chemistry, January 2009, Bentham Science Publishers

    Professor Robert J Doerksen

  44. Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking

    Article • Journal of Computer-Aided Molecular Design, October 2008, Springer Science + Business Media

    Professor Robert J Doerksen

  45. 2-N-Methyl modifications and SAR studies of manzamine A

    Article • Bioorganic & Medicinal Chemistry, July 2008, Elsevier

    Professor Robert J Doerksen

  46. Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity

    Article • Journal of Computational Chemistry, June 2008, Wiley

    Professor Robert J Doerksen

  47. ChemInform Abstract: Latrunculin with a Highly Oxidized Thiazolidinone Ring: Structure Assignment and Actin Docking.

    Article • ChemInform, March 2008, Wiley

    Professor Robert J Doerksen

  48. Blind Docking of Manzamines into Glycogen Synthase Kinase-3?

    Article • Planta Medica, February 2008, Thieme Publishing Group

    Professor Robert J Doerksen

  49. Regio-controlled Nitration of Manzamine A as Intermediates for Producing Manzamine Analogues with Better Docking Scores with GSK-3?

    Article • Planta Medica, February 2008, Thieme Publishing Group

    Professor Robert J Doerksen

  50. Actin-binding Comparisons of the Marine Natural Product Latrunculin B with Natural and Semi-synthetic Latrunculin B Analogs

    Article • Planta Medica, February 2008, Thieme Publishing Group

    Professor Robert J Doerksen

  51. Latrunculin with a Highly Oxidized Thiazolidinone Ring:  Structure Assignment and Actin Docking

    Article • Organic Letters, October 2007, American Chemical Society (ACS)

    Professor Robert J Doerksen

  52. Probing the physicochemical and structural requirements for glycogen synthase kinase-3α inhibition: 2D-QSAR for 3-anilino-4-phenylmaleimides

    Article • Bioorganic & Medicinal Chemistry, December 2006, Elsevier

    Professor Robert J Doerksen

  53. 3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2,5-diaminobenzophenone scaffold

    Article • Bioorganic & Medicinal Chemistry, November 2006, Elsevier

    Professor Robert J Doerksen

  54. Biomimetic Facially Amphiphilic Antibacterial Oligomers with Conformationally Stiff Backbones

    Article • Chemistry & Biology, April 2006, Elsevier

    Professor Robert J Doerksen

  55. Advances in methods and algorithms in a modern quantum chemistry program package

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Professor Robert J Doerksen

  56. Synthesis of urea oligomers and their antibacterial activity

    Article • Chemical Communications, January 2005, Royal Society of Chemistry

    Professor Robert J Doerksen

  57. Controlling the Conformation of Arylamides: Computational Studies of Intramolecular Hydrogen Bonds between Amides and Ethers or Thioethers

    Article • Chemistry - A European Journal, October 2004, Wiley

    Professor Robert J Doerksen

  58. Nontoxic Membrane‐Active Antimicrobial Arylamide Oligomers

    Article • Angewandte Chemie, February 2004, Wiley

    Professor Robert J Doerksen

  59. Nontoxic Membrane‐Active Antimicrobial Arylamide Oligomers

    Article • Angewandte Chemie International Edition, February 2004, Wiley

    Professor Robert J Doerksen

  60. Cover Picture: Nontoxic Membrane‐Active Antimicrobial Arylamide Oligomers (Angew. Chem. Int. Ed. 9/2004)

    Article • Angewandte Chemie International Edition, February 2004, Wiley

    Professor Robert J Doerksen

  61. Titelbild: Nontoxic Membrane‐Active Antimicrobial Arylamide Oligomers (Angew. Chem. 9/2004)

    Article • Angewandte Chemie, February 2004, Wiley

    Professor Robert J Doerksen

  62. Intramolecular hydrogen bonds: ab initio Car–Parrinello simulations of arylamide torsions

    Article • Chemical Physics Letters, October 2003, Elsevier

    Professor Robert J Doerksen

  63. Novel conformationally-constrained β-peptides characterized by1H NMR chemical shifts

    Article • Chemical Communications, January 2003, Royal Society of Chemistry

    Professor Robert J Doerksen

  64. De novo design of biomimetic antimicrobial polymers

    Article • Proceedings of the National Academy of Sciences, April 2002, Proceedings of the National Academy of Sciences

    Professor Robert J Doerksen

  65. Bond orders in heteroaromatic rings

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Professor Robert J Doerksen

  66. Quadrupole and Octopole Moments of Heteroaromatic Rings

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Robert J Doerksen

  67. Geometries and multipole moments of AlH4−, SiH4, PH3, H2S and HCl

    Article • Journal of Molecular Structure THEOCHEM, October 1999, Elsevier

    Professor Robert J Doerksen

  68. Structures, Vibrational Frequencies and Polarizabilities of Diazaborinines, Triazadiborinines, Azaboroles, and Oxazaboroles

    Article • The Journal of Physical Chemistry A, March 1999, American Chemical Society (ACS)

    Professor Robert J Doerksen

  69. Azaborinines:  Structures, Vibrational Frequencies, and Polarizabilities

    Article • The Journal of Physical Chemistry A, May 1998, American Chemical Society (ACS)

    Professor Robert J Doerksen

  70. Polarizabilities of Oxazoles:  Ab Initio Calculations and Simple Models

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Robert J Doerksen

  71. Polarizabilities of Aromatic Five-Membered Rings: Azoles

    Article • The Journal of Physical Chemistry, August 1995, American Chemical Society (ACS)

    Professor Robert J Doerksen