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M. Shahidul Islam, PhD

dr Shahidul IslamDr. M. Shahidul Islam
Associate Professor Department of Chemistry
Delaware State University
1200 N. DuPont Highway, Dover, DE 19901
sislam [at] desu.edu


Postdoctoral Fellow: University of Chicago
Postdoctoral Fellow: University of Waterloo
PhD: Memorial University
MBA: University of Illinois at Chicago


  • Computationally aided drug discovery for the development of therapeutic drugs against infectious diseases, cancer and genetic diseases
  • De novo protein and peptide design by accelerating and improving deep learning tools
  • Missense mutations in proteins that are related to cancer and genetic disorders
  • Understand structure, dynamics, and function relationship of membrane proteins

Research information


  • Biochemistry, General Chemistry, Physical Chemistry, Computational (Bio)Chemistry


  1. Havranek, B.; Chen, K., Wu, A.; Procko, E.; Islam, S.M. “Computationally designed ACE2 decoy receptor binds SARS-CoV-2 spike (S) protein with tight nanomolar affinity” J. Chem. Inf. Model., 2021, 61(9), 4656-4669.
  2. Almanasra, A. Havranek, B.; Islam, S.M. “In silico screening and molecular dynamics simulation reveal single point mutations that destabilize β-hexosaminidase A (HexA) causing Tay-Sachs disease”, Proteins, 2021, 89(11), 1587-1601
  3. Islam, S.M.; Havranek, B.; Ibnat, Z.; and Roy, P.N. “New insights into the role of hydrogen bonding in furanoside binding to protein” J. Phys. Chem. B, 2020, 124, 1919
  4. Qi, Y.; Lee, J.; Cheng, X.; Shen, R.; Islam, S.M.; Roux, B. and Im, W. “CHARMM-GUI DEER facilitator for spin-pair sistance distribution calculations and preparation of reMD simulations.” J. Comput. Chem., 2020, 1-9.
  5. Cheng, L.; Islam, S.M.; Mankad, N., “Synthesis of allylic alcohols via Cu-catalyzed hydrocarbonylative coupling of alkynes with alkyl halides” J. Amer. Chem. Soc. 2018, 140 (3), 1159–1164.
  6. Matthies, D.; Dalmas, O; Borgnia, M.J.; Dominik, P.; Merk, A.; Rao, P.; Reddy, B.; Islam, S.M.; Bartesaghi, A.; Perozo, E. and Subramaniam, S. “Ligand-induced asymmetric subunit movements in the pentameric magnesium channel CorA” Cell, 2016, 164(4), 747-756.
  7. Islam, S.M. and Roux, B. “Simulating the distance distribution between spin-labels attached to proteins” J. Phys. Chem. B, 2015, 119(10), 3901-3911.
  8. Kazmier, K.; Sharma, S.; Islam, S.M.; Roux, B.; Mchaourab, H.S. “Conformational cycle and ion-coupling mechanism of the Na+/hydantoin transporter Mhp1.” PNAS, 2014, 111, 14752-14757.
  9. Jo, Sunwan; Cheng, X.; Islam, S.M.; Huan, L.; Han, W.; Roux, B.; MacKerell, A.D.; Im, W. “Chapter eight CHARMM-GUI PDB manipulator for advanced biomolecular modeling and simulations” Advances in Protein Chemistry and Structural Biology, 2014, 96, 235-264.
  10. Kazmier, K.; Sharma, S.; Quick, M.; Islam, S.M.; Weinstein, H.; Javitch, J.A.; Roux, B.; Mchaourab, H.S. “Conformational dynamics of ligand-dependent alternating access in LeuT” Nature Structural & Molecular Biology, 2014, 21, 472-479.
  11. Raghuraman, H.; Islam, S.M.; Mukhergie S.; Roux, B. and Perozo, E. “Dynamic transitions at the outer vestibule of the KcsA potassium channel during gating”, PNAS, 2014, 111, 1831-1836.
  12. Islam, S.M.; Stein, A.R.; Mchaourab, H. and Roux, B. “Structural refinement from Restrained-Ensemble simulations based on EPR/DEER data: application to T4 Lysozyme” J. Phys. Chem. B, 2013, 117, 4740-4754.
  13. Islam, S.M.; Richards, M.; Taha, H.; Lowary, T.L. and Roy, P.N. “Conformational analysis of oligo-arabinofuranosides: overcoming torsional barriers with umbrella sampling” J. Chem. Theory Comp., 2011, 7(9), 2989–3000.