Computational Biophysical Chemistry

Computational Biophysical Chemistry

Molecular Dynamics Simulations - Drug Discovery and Design - Biophysical Chemistry - Quantum Chemistry

Publications

Peer-Reviewed Publications

  1. Al Adem, Kenana; Ferreira, Juliana C.; Fadl, Samar; Mustafa, Morad; and Rabeh, Wael M. Key Allosteric and Active Site Residues of SARS-CoV-2 3CLpro Are Promising Drug Targets. Biochemical Journal. 2023; 480(11):791–813. https://doi.org/10.1042/BCJ20230027
  2. Salman, Haya Ayyal; Yaakop, Amira Suriaty; Aladaileh, Saleem; Mustafa, Morad; Gharaibeh, Mohammed; Kahar, Ummirul Mukminin. Inhibitory effects of Ephedra alte on IL-10, IL-6, hybrid TLR4, TNF-α, IL-1β, and extracted TLR4 receptors: in silico molecular docking. Heliyon. 2023; 9(1):e12730. https://doi.org/10.1016/j.heliyon.2022.e12730
  3. Mustafa, Morad; Gharaibeh, Mohammad. Most Probable Druggable Pockets in Mutant p53-Arg175His Clusters Extracted from Gaussian Accelerated Molecular Dynamics Simulations. Protein Journal. 2022; 41:27–43. https://doi.org/10.1007/s10930-022-10041-0
  4. W. Helal, A. Marashdeh, Q. Alkhatib, H. Qashmar, M. Gharaibeh, A. T. Afaneh, “Tuning the Photophysical Properties of BODIPY Dyes Used in DSSCs as Predicted by Double-Hybrid TD-DFT: The Role of the Methyl Substituents”, Int. J. Quantum Chem., vol. 122, p. e27000, 2022. https://doi.org/10.1002/qua.27000
  5. W. Helal, Q. Alkhatib, and M. Gharaibeh, “Can Time-Dependent Double Hybrid Density Functionals Accurately Predict Electronic Excitation Energies of BOD-IPY Compounds?”, Comput. Theor. Chem., vol. 1207, p. 113531, 2022. https://doi.org/10.1016/j.comptc.2021.113531
  6. Mustafa, Morad; Wedian, Fadel; Aldal’in, Hammad K.; Al-Mazaideh, Ghassab M.; Mahmoud, Sabry Younis; Farrag, Eman Saleh; Gharaibeh, Mohammed; Hijawi, Thameen; Al-Rimawi, Fuad; Abbadi, Jehad; Shalayel, Mohammed Helmy Faris; Siddique, Nadeem A.; Salman, Haya Ayyal; Huneif, Mohammed Ayed. The efficiency of some active ingredients of Arum Palaestina as inhibitors to 3CLpro and Nsp15 proteins. Acta Poloniae Pharmaceutica – Drug Research. 2021;78(5):657–665.
  7. M. Gharaibeh, B. Al-Shami, and W. Helal, “Electronic Spectrum of Boron Dichloride. Theoretical Study of Vibronic Levels of the Ground and First Excited States”, J. Mol. Struct., vol. 1224, p. 129206, 2021. https://doi.org/10.1016/j.molstruc.2020.129206
  8. D. Taher, S. Klaib, F. F. Awwadi, W. Helal, M. Gharaibeh, G. Rheinwald, T. Rüffer, and H. Lang, “Ti(η5 -1-SiMe3-C9H6)(Cl)2(OR): Structure and Bonding,” Inorganica Chim. Acta, vol. 477, pp. 270–276, 2018. https://doi.org/10.1016/j.ica.2018.03.003
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