Dr Firdaus Samsudin

Postdoctoral Research Fellow

Firdaus Samsudin.jpg_SIA_JPG_fit_to_width_INLINE


Firdaus’ research focuses on the cell envelope of Gram-negative bacteria, specifically building a virtual model to understand the structure-function relationship of its molecular components and how they contribute towards protecting the bacteria from antibiotics. His recent work includes studying the molecular interactions between outer membrane protein A (OmpA) and Braun’s lipoprotein (BLP) with peptidoglycan cell wall in atomistic details. OmpA and BLP are two of the most abundant outer membrane proteins in E. coli, and understanding their contribution towards maintaining the integrity of the cell wall is imperative for development of novel antibiotics. Firdaus also built coarse-grain models of the inner membrane and outer membrane held together by the drug efflux pump complex, AcrAB-TolC. This pioneering work will enhance our understanding on protein-induced membrane curvature, lipid enrichment and diffusion, all of which are crucial physical properties of bacterial cell envelope.


This research mainly utilises atomistic  and coarse-grain molecular dynamics (MD) simulations along with more advanced computational techniques such as molecular docking, steered MD, and umbrella sampling.

Firdaus completed his DPhil at the University of Oxford in 2015 under the supervision of Prof Mark Sansom and Dr Philip Fowler. The title of his thesis is “Improving Oral Drug Delivery: Computational Studies of Proton-Dependent Oligopeptide Transporters”.

Publication list

  1. Boags A∗ , Hsu P∗ , Samsudin F∗ , Bond PJ, Khalid S. (2017). Progress in Molecular Dynamics Simulations of Gram-negative Bacterial Cell Envelopes, J. Phys. Chem. Lett. 8, 2513-2518
  2. Samsudin F, Ortiz-Suarez ML, Piggot TJ, Bond PJ, Khalid S (2016). OmpA: a Flexible Clamp for Bacterial Cell Wall Attachment, Structure 24, 2227-2235
  3. Ortiz-Suarez ML*, Samsudin F*, Piggot TJ, Bond PJ and Khalid S. (2016). Full-Length OmpA: Structure, Function, and Membrane Interactions Predicted by Molecular Dynamics Simulations. Biophys. J. 111, 1692-1702.

  4. Samsudin MF, Parker JL, Sansom MSP, Newstead S and Fowler PW. (2016). Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter. Cell Chem. Biol. 23, 299-309.
  5. Beale JH*, Parker JL*, Samsudin MF*, Barret AL, Senan A, Bird LE, Scott D, Owens RJ, Sansom MSP, Tucker SJ, Meredith D, Fowler PW, Newstead S. (2015) Crystal Structures of the Extracellular Domain from PepT1 and PepT2 Provide Novel Insights into Mammalian Peptide Transport. Structure 23, 1889-1899.

*Joint first authors

Contact details

School of Chemistry
University of Southampton
Highfield Campus
SO17 1 BJ

e-mail: M.F.Samsudin@soton.ac.uk