Samy Meroueh

1
Samy Meroueh

• BS Chemistry/Math Wayne State University (1995)
• Ph.D. Computational Chemistry Wayne State
  University ( 2001)
• Postdoc Biochemistry and Structural Biology
  University of Notre Dame (2006)
• Assistant Professor of Biochemistry and Molecular
  Biology, IU School of Medicine (2006-present)

2
Research Interests Biophysics and Structural
Biology

• Prediction of entropy change for accurate free
  energy calculations in receptor-ligand binding
• Structure-based inhibitor design and
  computational high-throughput screening
• Experimental and computational characterization
  of thermodynamics, kinetics, and structural basis
  of receptor-ligand interactions

3
Methods Used

• Computational methods
• Molecular docking and scoring
• Molecular dynamics simulations
• Quantum mechanics/molecular mechanics (QM/MM)
• Free energy calculations
• Experimental methods
• Standard biochemical techniques
• Isothermal titration calorimetry and surface
  plasmon resonance
• X-ray diffraction

4
Two Findings and References

• Resistance to a commonly used antibiotic
  (clavulanic acid) as a result of a mutation
  distal from the active site is due to differences
  in protein motion
• Meroueh, S. O. Roblin, P. Golemi, D.
  Maveyraud, L. Vakulenko, S. B. Zhang, Y.
  Samama, J. P. Mobashery, S., Molecular Dynamics
  at the Root of Expansion of Function in the M69L
  Inhibitor-Resistant TEM Beta-Lactamase from
  Escherichia coli. J. Am. Chem. Soc. 2002, 124,
  (32), 9422-9430
• Elucidation of the three-dimensional structure of
  the bacterial cell wall peptidoglycan by NMR and
  prediction of the tertiary structure of the
  bacterial cell wall
• Meroueh, S. O. Bencze, K. Z. Hesek, D.
  Lee, M. Fisher, J. F. Stemmler, T. L.
  Mobashery, S., Three-Dimensional Structure of the
  Bacterial Cell Wall Peptidoglycan. Proc. Natl.
  Acad. Sci. USA 2006, 103, (12), 4404-4409