Rajitha Tatikonda

Postdoctoral Research Associate

[email protected]

1 Bethel Valley Rd.
Bldg. 8630, B-238
Oak Ridge, TN 37830


Ph.D. in Computational Natural Sciences, International Institute of Information Technology (IIIT), Hyderabad, India (2011-2017)

MSc in Physics, Osmania University, Hyderabad, India ( 2006-2008)

BSc in Mathematics, Physics and Electronics, Osmania University, Hyderabad, India (2003-2006).


Research Interests

AI-guided Drug Discovery and Vaccine Development:
Using machine learning and deep learning approaches for SARS-Cov2 drug discovery and for cancer vaccine design

Mechanical Signal Transduction and  Biomembranes:
Understand activation mechanisms of mechanosensitive proteins using molecular modeling and simulations.

Dynamics and Thermodynamics of Biomolecules
Correlation between Side chain dynamics and conformational entropy for ligand-binding using molecular dynamics simulations and enhanced sampling methods.


Research Accomplishments




  • Rajitha Rajeshwar T., Omar Demerdash, Jeremy C. Smith TCR-H: Machine Learning Prediction of T- cell Receptor Epitope Binding on Unseen Datasets 2024 doi: https://doi.org/10.1101/2023.11.28.569077
  • Rupesh Agarwal, Rajitha Rajeshwar T., Jeremy C. Smith Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking J. Chem. Inf. Model. 2023, 63, 23, 7444–7452
  • David Rogers, Rupesh Agarwal, Josh Vermaas, Micholas Smith, Rajitha Rajeshwar T., Connor Cooper, Ada Sedova, Swen Boehm, Matthew Baker, Jens Glaser, and Jeremy Smith SARS-CoV2 Billion-Compound Docking Nature Sci. Data, 2023, 10, 173
  • Bharat Poudel, Rajitha Rajeshwar T., and Juan M. Vanegas Membrane mediated mechanical stimuli produces distinct active states in the AT1 receptor Nature Communications , 2023, 14, 4690
  • Rajitha Rajeshwar T., and Jeremy C. Smith Structural Patterns in Class 1 Major Histocompatability Complex- restricted Nonamer Peptide Binding to T-cell Receptors Proteins, 2022, 1-10.
  • Rajitha Rajeshwar T., Andriy Anishkin, Sergei Sukharev, and Juan M. Vanegas Mechanical Activation of MscL Revealed by a Locally Distributed Tension Steered Molecular Dynamics (LDT-SMD) Approach, Biophys. J., 2020, 120, 232-234. *Highlighted under ‘New and Notable’ for Biophys. J. January 2021 issue 120, 185–186
  • Rajitha Rajeshwar T., and Marimuthu Krishnan Direct Determination of Site-specific Noncovalent Interaction Strengths of Proteins from NMR-derived Fast Side Chain Motional Parameters, J. Phys. Chem. B, 2017, 121(20), 5174-5186.
  • Rajitha Rajeshwar T., Jeremy C. Smith, and Marimuthu Krishnan Hidden Regularity and Universal Classification of Fast Side Chain Motions in Proteins, J. Am. Chem. Soc., 2014, 136(24), 8590-8605.