Dr. Syed Jawad Ali Shah

Dr. Syed Jawad Ali Shah has obtained his PhD degree from School of Pharmacy, Lanzhou University, China where he worked extensively on structural computational chemistry of intrinsically disordered protein Tau and its mutations and post-translational modifications implicated in neurodegenerative diseases. He has spent about ten years in research and development with primary focus on early drug discovery and development using computational chemistry and wet-lab approaches. Recently he has been awarded access to scientific computing under “Red Española de Supercomputación (RES)”, Spain and has been granted research visit grant by HPC-Europa3 to carry out research project in Barcelona Super Computing (BSC) Center.  Previously, he has been invited as junior researcher at Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg, Germany where he received training in MD simulations and hybrid QMMM calculations to investigates the ATP hydrolysis in actin-myosin motors. He also received research training from Pharmazentrum Bonn and BIT-LIMES institutes of University of Bonn, Germany funded by DAAD, Germany where he received training in radio-ligand binding assays and β-arrestin assays for the identification of novel adenosine and GPCRs modulators as well as their computational studies.

1. Shah, S.J.A., Zhang, Q., Guo, J., Liu, H., Liu, H. and Villà-Freixa, J., 2023. Identification of Aggregation Mechanism of Acetylated PHF6* and PHF6 Tau Peptides Based on Molecular Dynamics Simulations and Markov State Modeling. ACS Chemical Neuroscience, 14(21), pp.3959-3971. (Impact factor 5.9)
2. Shah, S.J.A., Zhong, H., Zhang, Q. and Liu, H., 2022. Deciphering the Effect of Lysine Acetylation on the Misfolding and Aggregation of Human Tau Fragment ¹⁷¹IPAKTPPAPK¹⁸⁰ Using Molecular Dynamic Simulation and the Markov State Model. International Journal of Molecular Sciences, 23(5), p.2399. (Impact factor 6.2)
3. Mahmood, A., Shah, S.J.A. and Iqbal, J., 2022. Design and synthesis of adamantane-1-carbonyl thiourea derivatives as potent and selective inhibitors of h-P2X4 and h-P2X7 receptors: An Emerging therapeutic tool for treatment of inflammation and neurological disorders. European Journal of Medicinal Chemistry, 231, p.114162. (Impact factor 7.08)
4. Shah, S.J.A., Iqbal, J. and 2018. Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases. Scientific Reports, 8(1), p.2581.
5. Khan, I., Shah, S.J.A., Ejaz, S.A., Ibrar, A., Hameed, S., Lecka, J., Millán, J.L., Sévigny, J. and Iqbal, J., 2015. Investigation of quinoline-4-carboxylic acid as a highly potent scaffold for the development of alkaline phosphatase inhibitors: synthesis, SAR analysis and molecular modelling studies. RSC advances, 5(79), pp.64404-64413. (Impact factor 4.036)

• Proteins structural chemistry
• Enzymes and receptors modulators and kinetics
• Computational Biophysics
• Multiscale MD simulations
• Enhanced Sampling Techniques
• EVB and QMMM calculations