Home Department: Biophysics and Quantitative Biology

Office Address: Beckman Institute, Room 3047, 405 N Mathews Ave, Urbana, IL 61801

Email Address: pant5@illinois.edu

Beckman Institute Graduate Fellow (2019)


Research Interests

    I develop and use classical mechanical simulation methods to study the kinetics and thermodynamics of complex biological processes. I am specifically interested in performing all-atom simulations that can reach timescales of milliseconds and longer, with the aim to bridge gap between theory and experiments. As these timescales are far beyond the reach of the fastest supercomputers, my work entails the use of variety enhanced sampling algorithms to understand the dynamics of biomedically relevant biomolecules. Currently, I am working on characterizing the transition cycle of human glutamate transporters using advanced simulation techniques like: ConstantpH, Metadynamics, SMD, and Pathway sampling methods. Apart from this I also work actively on understanding the role of membrane environment and inhibitors in modulating the structure-function relationship of membrane proteins like: P-glycoproteins, Potassium-channels, and signalling domains.

Publications ( Google Scholar )


  • Microscopic Characterization of GRP1 PH Domain Interaction With Anionic Membranes, S. Pant and Emad Tajkhorshid (2019), Journal of Computational Chemistry, in press.
  • Characterization of Lipid-Protein Interactions and Lipid-mediated Modulation of MembraneProtein Function Through Molecular Simulation, M. P. Muller*, T. Jiang*, C. Sun, M. Lihan, S. Pant , P. Mahinthichaichan, A. Trifan, and E. Tajkhorshid (2019), Chemical Review, DOI: 10.1021/acs.chemrev.8b00608.
  • Computational Dissection of Membrane Transport at a Microscopic Level, Tao Jiang, Po-Chao Wen, Noah Trebesch, Zhiyu Zhao, S. Pant , Karan Kapoor, Mrinal Shekhar, Emad Tajkhorshid (2019), Trends in Biochemical Sciences, in press.


  • Impact of length scale of attraction on the dynamical heterogeneity: a molecular dynamics simulation study, S Pant , Pradip K Ghorai (2019), Journal of Chemical Science, 131 (4). (COVER ARTICLE)
  • Charged Carbon Nanotubes, D Atre, S Pant* (2018), Charged Carbon Nanotubes, Carbon Nanotubes Mohammed Muzibur Rahman, IntechOpen, DOI: 10.5772/intechopen.70480.
  • Breakdown of 1D water wires inside charged carbon nanotubes S Pant* (2016), Chemical Physics Letters 644, 159-166.
  • Structural anomaly of core-softened fluid confined in single walled carbon nanotube: a molecular dynamics simulation investigation S Pant , PK Ghorai (2016), Molecular Physics 114 (11), 1771-1777.
  • Effect of attractive interactions on the water-like anomalies of a core-softened model potential S Pant , T Gera, N Choudhury (2013), Journal of Chemical Physics 139, 244505.
  • Controlled synthesis of amino acid-based pH-responsive chiral polymers and self-assembly of their block copolymers K Bauri, SG Roy, S Pant, P De (2013), Langmuir 29 (8), 2764-2774.
  • Dual pH and temperature responsive helical copolymer libraries with pendant chiral leucine moieties K Bauri, S Pant, SG Roy, P De (2013), Polymer Chemistry 4 (14), 4052-4060.

    * corresponding author