The scientific journey of Nagarajan Vaidehi began in India at the Indian Institute of Technology (IIT) Madras, an institution renowned for producing some of the world’s finest scientific minds. She earned her M.Sc. in Chemistry in 1981 with highest honors, followed by a Ph.D. in Theoretical (Quantum) Chemistry in 1986.
From the very beginning, Nagarajan Vaidehi demonstrated a rare ability to think beyond conventional experimental boundaries. At a time when computational chemistry was still emerging, she recognized its potential to predict molecular behavior before laboratory experimentation—a vision that would later define her career.
In recognition of her trailblazing achievements and global scientific impact, IIT Madras conferred upon her the Distinguished Alumni Award in 2016, celebrating her as a role model for future generations of scientists.
Nagarajan Vaidehi: Postdoctoral Training Under Scientific Legends
Following her doctoral studies, Nagarajan Vaidehi pursued advanced postdoctoral research at some of the world’s most prestigious institutions. Her training included research stints at the University of Exeter (UK), the University of Southern California, and the California Institute of Technology (Caltech).
Most notably, she worked under Nobel Laureate Professor Arieh Warshel and Professor William A. Goddard III, two towering figures in computational chemistry. Under their mentorship, she refined protein dynamics simulation methods that would later become foundational tools in drug discovery.
Her exceptional expertise led to her appointment as Director of Biomolecular Simulations at the Materials and Process Simulation Center at Caltech’s Beckman Institute, and as a Visiting Associate at NASA’s Jet Propulsion Laboratory, further expanding the real-world applications of her research.
Building a Global Legacy at City of Hope
In 2006, Nagarajan Vaidehi joined City of Hope, a premier cancer research and treatment center, as a professor. This marked a pivotal chapter in her career—one in which theoretical chemistry met clinical urgency.
Over the years, she has played a transformative role in integrating computational science into biomedical research. Her leadership culminated in her appointment as Chair of the Department of Computational and Quantitative Medicine in 2018, where she oversees divisions including Biostatistics, Health Analytics, and Mathematical Oncology.
She also serves as:
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Associate Director for Informatics and Computational Biomedicine at the City of Hope Comprehensive Cancer Center
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Director of the Computational Therapeutics Core, streamlining computational pipelines for faster, smarter drug discovery
Nagarajan Vaidehi: Revolutionizing GPCR Research and Drug Design
Nagarajan Vaidehi is internationally acclaimed for her pioneering work on G-protein coupled receptors (GPCRs)—the largest family of drug targets in modern medicine. Long before crystal structures of many GPCRs were available, her research successfully predicted their structures and dynamic behavior using physics-based computational models.
Her laboratory gained global recognition when it ranked first worldwide in the GPCRDOCK 2010 competition, accurately predicting GPCR structures before experimental confirmation. Nobel Laureate Dr. Brian Kobilka later acknowledged her work for its remarkable predictive success.
Innovative Software and Computational Tools
A defining hallmark of Nagarajan Vaidehi’s career is her commitment to building tools that empower the broader scientific community. Her lab developed:
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GNEIMO – an internal coordinate molecular dynamics platform
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Allosteer – software that identifies allosteric communication pathways in proteins
These tools are widely used in academic research, enabling scientists to explore protein dynamics with unprecedented efficiency and accuracy.
From Theory to Therapy: Real-World Impact
What truly sets Nagarajan Vaidehi apart is her ability to translate abstract theory into tangible medical solutions. Her computational methods have directly contributed to identifying new therapeutic applications for existing drugs, including the discovery that an anti-malarial drug could be repurposed for pancreatic cancer treatment.
Her research also addresses diseases such as cancer and diabetes, demonstrating how computational modeling can shorten drug development timelines and reduce reliance on costly trial-and-error experimentation.
A Prolific Scholar and Global Thought Leader
Publishing under the name N. Vaidehi since her early academic years, she has authored over 100 peer-reviewed research papers and invited reviews. She has delivered more than 60 invited lectures and seminars at leading universities, research institutes, and industry forums worldwide.
Her professional affiliations include:
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American Chemical Society
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Biophysical Society
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American Association for the Advancement of Science (AAAS)