Welcome to the Vaidehi Laboratory

Developing physics-based computational methods to study protein structure, dynamics and drug design

The Vaidehi lab develops physics-based computational methods to study the structure, function and dynamics of proteins and protein complexes. These methods are useful in studying protein-protein interactions and identify and optimizing small-molecule drugs to inhibit these interactions. Vaidehi’s specific interests are in studying the G-protein-coupled receptor dynamics – as in the interaction of chemokines – and antagonists to the chemokine receptors that trigger leukocyte migration in immune response and inflammation. Prediction of the binding-site interactions of agonists and antagonists with the receptors greatly streamlines the drug development process.

SELECTED Publications

  1. Nivedha AK, Tautermann CS, Bhattacharya S, Lee S, Casarosa P, Kollak I, Kiechle T, Vaidehi N. Identifying Functional Hotspot Residues for Biased Ligand Design in G-protein-coupled Receptors. Molecular Pharmacology. 2018 Apr 1;93(4):288-96.
  2. Li H, Sandhu M, Malkas LH, Hickey RJ, Vaidehi N. How Does the Proliferating Cell Nuclear Antigen Modulate Binding Specificity to Multiple Partner Proteins? Journal of Chemical Information and Modeling. 2017 Nov. 57, 12, 3011-3021.
  3. Lee S, Devamani T, Song HD, Sandhu M, Larsen A, Sommese R, Jain A, Vaidehi N, Sivaramakrishnan S. Distinct structural mechanisms determine substrate affinity and kinase activity of protein kinase Cα. Journal of Biological Chemistry. 2017 Sep 29;292(39):16300-9.


  • Congratulations to Anita Nivedha for being awarded best postdoctoral oral presentation at the Annual Research Staff Organization Advance 2018 in Lake Arrowhead, California!
  • Anita Nivedha was selected by the American Society for Pharmacology and Experimental Therapeutics as the Highlighted Trainee Author for April 2018, a feature designed to highlight emerging scientific talent in the field of pharmacology: https://www.aspet.org/aspet/news/news/2018/03/09/molecular-pharmacology-highlighted-trainee-author-april-2018. She was selected based on her recent work: “Identifying Functional Hotspot Residues for Biased Ligand Design in G-Protein Coupled Receptors”, Molecular Pharmacology, 2018 (DOI: https://doi.org/10.1124/mol.117.110395), in collaboration with Boehringer Ingelheim.
  • Benjamin Levy, a summer student at the lab, has been admitted into Harvard University and into University of California Berkeley as a Regents Scholar. The Regents' and Chancellor's Scholarship is the most prestigious scholarship offered by UC Berkeley to entering undergraduates, and attracts, retains and graduates the most sought-after students in the world.
  • Anita Nivedha is an invited speaker to the Keystone Symposium - GPCR Structure & Function: Taking GPCR Drug Development & Discovery to the Next Level in Santa Fe, New Mexico.
  • Anita Nivedha has been awarded the Keystone Future of Science Fund Scholarship to attend the Keystone Symposium - GPCR Structure & Function: Taking GPCR Drug Development & Discovery to the Next Level in Santa Fe, New Mexico.


  • NASA Jet Propulsion Laboratory
  • Boehringer Ingelheim
  • University of Minnesota
  • MRC Laboratory of Molecular Biology
  • Duke University
  • Stanford University