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.


  • Dr. Nagarajan Vaidehi has been named the inaugural chair of the Dept. of Computational & Quantitative Medicine at City of Hope! The dept. consists of the Divisions of Biostatistics, Health Analytics, Informatics & Mathematical Oncology.
  • Manbir Sandhu, has been selected to give a short talk at the upcoming Gordon Research Seminar in Molecular Pharmacology, taking place in Ventura, CA. Manbir's talk will focus on the role of conformational plasticity in the intracellular cavity of GPCR-G-protein complexes and how this leads to G-protein selectivity. 
  • Ning Ma has published his research on bitopic inhibitor for PKCa in BioChemistry: https://pubs.acs.org/doi/abs/10.1021/acs.biochem.8b00729. He also recently won a postdoc travel grant to present this research in the ASBMB Kinase Conference (9th Dec. 2018, San Diego). 
  • Anita K Nivedha was nominated and accepted as a AAAS member through the AAAS/Science Program for Excellence in Science. This program rewards deserving graduate students and postdocs working in the life sciences with a one-year sponsored membership in AAAS/Science (and includes a subscription to the digital version of Science).
  • Congratulations to Anita Nivedha for being awarded best postdoctoral oral presentation at the Annual Research Staff Organization Advance 2018 in Lake Arrowhead, California!


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