Lipi Thukral

Computational Structural Biology

Lipi Thukral uses broad range of computational and theoretical methods to explore the structure, dynamics and function of biomolecules.

The current areas of research include:

  • Molecular motions of proteins and lipids and how their interactions lead to dynamic supra-molecular assemblies
  • Mechanism of protein folding/unfolding
  • Modeling approaches to identify specific motifs crucial for protein-ligand interactions

She routinely uses high-performance supercomputers to perform molecular dynamics simulations and works in close collaboration with experimental groups to aid in the interpretation of increasingly complex molecular data, and guide future experiments.

Selected Publications:

  • Nagpal S, Tiwari S, Mapa K*, Thukral L*. Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding. PLoS Comput Biol. 2015 Sep 22;11(9):e1004496.
  • Thukral L*, Sengupta D, Ramkumar A, Murthy D, Agrawal N, Gokhale RS*. The Molecular Mechanism Underlying Recruitment and Insertion of Lipid-Anchored LC3 Protein into Membranes. Biophys J. 2015 Nov 17;109(10):2067-78.
  • Jatana N, Thukral L*, Latha N*. Structure and dynamics of DRD4 bound to an agonist and an antagonist using in silico approaches. Proteins. 2015 May;83(5):867-80.
  • Thukral L, Schwarze S, Daidone I, Neuweiler H. β-Structure within the Denatured State of the Helical Protein Domain BBL. J Mol Biol. 2015 Sep 25;427(19):3166-76.
  • Thukral L, Smith JC, Daidone I. Common folding mechanism of a beta-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations. J Am Chem Soc. 2009 Dec 23;131(50):18147-52.

Contact Information

Lipi Thukral

Room No. 202
Sukhdev Vihar, 
Mathura Road, 
New Delhi - 110 025



INSPIRE Faculty Fellow 2013
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