All Stories

  1. Crystal structure, intermolecular interactions, charge–density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study

    Article • Acta Crystallographica Section C Structural Chemistry, March 2024, International Union of Crystallography

    Professor Kumaradhas Poomani -

  2. Insights on structure and interactions of 2-amino-4-methoxy-6-methylpyrimidinium salts with 4-aminosalicylate and 5-chlorosalicylate: a combined experimental and theoretical charge–density analysis

    Article • Acta Crystallographica Section C Structural Chemistry, February 2022, International Union of Crystallography

    Professor Kumaradhas Poomani -

  3. Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules

    Article • Acta Crystallographica Section C Structural Chemistry, November 2021, International Union of Crystallography

    Professor Kumaradhas Poomani -

  4. Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, October 2019, International Union of Crystallography

    Professor Kumaradhas Poomani -

  5. Evaluating the suitability of RNA intervention mechanism exerted by some flavonoid molecules against dengue virus MTase RNA capping site: a molecular docking, molecular dynamics simulation, and binding free energy study

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

    Professor Kumaradhas Poomani -

  6. Evaluation of binding and antagonism/downregulation of brilanestrant molecule in estrogen receptor-α via quantum mechanics/molecular mechanics, molecular dynamics and binding free energy calculations

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

    Professor Kumaradhas Poomani -

  7. Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study

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

    Professor Kumaradhas Poomani -

  8. Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, November 2018, International Union of Crystallography

    Professor Kumaradhas Poomani -

  9. Investigation of activation mechanism and conformational stability of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxybenzamide and N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamidein the active site of p300 histone acetyl transferase...

    Article • Journal of Biomolecular Structure and Dynamics, October 2018, Taylor & Francis

    Professor Kumaradhas Poomani -, Sivanandam Magudeeswaran

  10. Probing the “fingers” domain binding pocket of Hepatitis C virus NS5B RdRp and D559G resistance mutation via Molecular Docking, Molecular Dynamics simulation and binding free energy calculations

    Article • Journal of Biomolecular Structure and Dynamics, July 2018, Taylor & Francis

    Professor Kumaradhas Poomani -

  11. Investigation of Intermolecular interactions and Stability of Verubecestat in the active site of BACE1: Development of First model from QM/MM based Charge density and MD Analysis

    Article • Journal of Biomolecular Structure and Dynamics, July 2018, Taylor & Francis

    Professor Kumaradhas Poomani -

  12. Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, September 2016, International Union of Crystallography

    Professor Kumaradhas Poomani -

  13. Structure and charge density distribution of amine azide based hypergolic propellant molecules: a theoretical study

    Article • Canadian Journal of Chemistry, February 2016, Canadian Science Publishing

    Professor Kumaradhas Poomani -

  14. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, May 2014, International Union of Crystallography

    Professor Kumaradhas Poomani -

  15. Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2014, International Union of Crystallography

    Professor Kumaradhas Poomani -

  16. Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Kumaradhas Poomani -

  17. Exploring the conformation, charge density distribution and the electrostatic properties of galanthamine molecule in the active site of AChE using DFT and AIM theory

    Article • International Journal of Quantum Chemistry, June 2012, Wiley

    Professor Kumaradhas Poomani -