Photo of Islam, Mohammad Shahid

Mohammad Shahid Islam

Research Assistant Professor



4346 SES

Office Phone:

(312) 355-3767


My research involves the development and application of computational chemistry simulation methodologies to understand complex chemical systems. Two important areas of research that I am focused on are biological membrane proteins and conjugated organometallic and organic polymers. I study membrane protein structure and dynamics in order to understand their function. Recently, we have developed the Restrained-Ensemble molecular dynamics (RE-MD) method which uses the ESR/DEER data to refine structural models of proteins. This method is now implemented in CHARMM and NAMD program packages. I also study conjugated organometallic and organic polymers for their use in Light-Emitting Devices and Solar Cells. I am actively involved in some very rewarding collaborative work with experimental faculty in the department. Besides research, I am also engaged in teaching courses in general chemistry, physical chemistry, and basic organic and biochemistry. I also serve as a support person for scientific computational research in the department.

Selected Publications:

  1. Cheng, L.; Islam, S.; Mankad, N., “Synthesis of Allylic Alcohols via Cu-Catalyzed Hydrocarbonylative Coupling of Alkynes with Alkyl Halides” J. Amer. Chem. Soc., Accepted, 2017.
  2. Deng, Y.; Kauser, N.; Islam, S.; Mohr, J.; “Ag(II)-Mediated Synthesis of β-Fluoroketones via Oxidative Cyclopropanol Opening”, European J. Org. Chem. 2017, 39, 5872-5879
  3. Maharaja, J.; Haque, A.; Al-Balushi, R.; Al-Suti, M.; Islam, S., Khan, M.S.“Synthesis, Characterization and Photocell Studies of a Pt(II) Poly-yne Covalently Attached to a Fullerene” J. Organomet. Chem., 2017, 842, 32-38
  4. Khan, M.S., Maharaja J., Haque, A., Islam, S.M.; Dittmer, J.J. and Friend, R. H. “Synthesis and characterization of a Thienopyrazine-based low band-gap Poly(arylene ethynylene) and photocell studies of the poly-yne/Perylene Dye Blend with broad photocurrent spectrum.” Curr. Org. Chem., 2017, 21(28), 2017-2027.
  5. 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
  6. Islam, S.M. and Roux, B. “Simulating the distance distribution between spin-labels attached to proteins” Phys. Chem. B, 2015, 119(10), 3901-3911 (Highlighted in journal cover page)
  7. Kazmier, K.; Sharma, S.; Islam, S.M.; Roux, B.; Mchaourab, H.S. “Conformational cycle and ion-coupling mechanism of the Na+/hydantoin transporter Mhp1.” Proc. Natl. Acad. Sci. USA, 2014, 111, 14752-14757
  8. 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 Struct. Mol. Biol, 2014, 21, 472-479
  9. 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”, Proc. Natl. Acad. Sci. USA, 2014, 111, 1831-1836
  10. 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” Phys. Chem. B, 2013, 117, 4740-4754
  11. Islam, S.M; and Roy, P. –N. “Performance of the SCC-DFTB model for the description of a-d-arabinofuranosides conformations: comparison to forcefields, high-level electronic structure methods, and experiment” J. Chem. Theory Comp., 2012, 8(7), 2412-2423
  12. 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

Book Chapters/Other Notable Publications:

  1. Jo, Sunwan; Cheng, X.; Islam, S.M.; Huan, L.; Han, W.; Roux, B.; MacKerell, A.D. and Im, W." CHARMM-GUI PDB manipulator for advanced biomolecular modeling and simulations" A chapter in Advances in Protein Chemistry and Structural Biology, Elsevier Science, 2014, 96, 235-264
  2. Islam, S.M.; Stein, A. R.; Mchaourab, H. and Roux, B. “Structural refinement based on EPR data from restrained-ensemble simulation” published as overview in the Advances in the Field in the Membrane Protein Structural Dynamics Consortium (MPSDC) webpage, 2013

Notable Honors:

  • National Science & Research Council of Canada (NSERC) Industrial Research and Development fellowship for postdoctoral research, 2009
  • Researcher of the Year Award, Graduate Student Union at Memorial University, 2008
  • Fellow of the School of Graduate Studies at Memorial University, 2008
  • Carl Storm Travel Fellowship from Gordon Research Conference, USA, 2006


  • PhD, Memorial University, 2008
  • Postdoctoral Fellow, University of Waterloo, 2008-2010
  • Postdoctoral Research Associate, University of Chicago, 2011-2015