School of Science:: The University of Jordan :: Khaled Bodoor

Khaled Bodoor

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Research Interest

I conduct research with my colleagues that focuses on combining experimental and computational methods to investigate the structure, interactions and dynamics of host-guest complexes with important pharmaceutical and industrial applications. 

Hosts studied include:
* Cucurbiturils.
* Cyclodextrins.

Computational methods we utilize include:
* Molecular Dynamics Simulations (using Amber).
* Quantum chemical calculations (DFT, TD-DFT) using Gaussian.
* MM-PBSA method.

Information yielded include: 
* binding free energies.
* geometries.
* binding mechanisms 
* thermal parameters.

Experimental methods used to further characterize the above systems, include: 
* Spectroscopic methods (UV-Vis, IR, fluorescence, NMR). 
* Thermal analysis and calorimetry methods (ITC and DSC).

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