U. Deva Priyakumar, PhD

Professor, CCNSB, IIIT-Hyderabad


  • 2020 - present: Professor, IIIT Hyderabad 
  • 2012 - 2020: Associate Professor, IIIT Hyderabad
  • July 2018: Visiting Researcher, University of Strathclyde, Glasgow, Scotland
  • May-June 2017: JSPS Invitation Fellow, IMS, Japan
  • May-July 2014; July 2015; Apr-May 2019: Invited Associate Professor, Institute of Molecular Sciences, Okazaki, Japan
  • 2008 - 2012: Assistant Professor, IIIT Hyderabad
  • 2004 - 2008: Postdoctoral Fellow, University of Maryland Baltimore with Prof. Alex MacKerell

Academic Profile

  • PhD (Computational Chemistry): Pondicherry University/ Indian Institute of Chemical Technology with Dr. G. Narahari Sastry
  • MPhil (Computational Chemistry): Pondicherry University
  • MSc (Chemical Sciences): Pondicherry University
  • BSc (Chemistry): St. Joseph’s (University of Madras)


  • Chemical Research Society of India Bronze Medal (2021)
  • Visiting Fellowship from INSA and the Royal Society of Edinburgh (2019)
  • Distinguished Lecture Award from the Chemical Society of Japan (CSJ) (2016)
  • JSPS invitation fellowship (2016)
  • Indian National Science Academy (INSA) Young Scientist Medal in Chemical Sciences (2011).
  • Young Associate of the Indian Academy of Sciences (2011-2014).
  • Innovative Young Biotechnologist Award from Department of Biotechnology (IYBA-2010).
  • AICTE Career Award for Young Teachers (2010).
  • Department of Atomic Energy (DAE), Young Scientist Research Award (2009).
  • DST-DFG award to participate in the “Meeting of Nobel laureates and young researchers/students”, held in Lindau, Germany (2002).
  • University Gold Medal for academic excellence in MPhil (2000).
  • H.C. Kothari, and University Gold Medals for academic excellence in MSc (1999).
  • Qualified GATE with 99.85 percentile (All India III rank - 1999).


  • "IIITH-Intel-CSIR consortium project on Machine learning methods for risk Stratification using multimodal datasets and drug discovery" Intel (2020-2021)
  • "Novel Target Identification and Drug Repositioning for COVID-19 based on Interaction Network, Molecular Design and Machine Learning" DST-SERB (2020-2021)
  • "Investigation of the atomistic mechanism of the co-solvent effects on protein folding equilibrium" DST-SERB (2017-2020)
  • “Insights into the structure-function relationship of chemically modified nucleic acids: A molecular dynamics study” DAE-BRNS (2015-2018)
  • “Investigation of the physicochemical basis of stacking interactions in nucleic acid architectures” INSA (2015-2018)
  • “Modeling, molecular dynamics simulations, and computer aided drug design studies of viroporins, HIV-Vpu and SARS-CoV 3a” DBT (2011-15)
  • “Combining mechanical unfolding, chemical denaturation, and thermal stress to investigate structure-function relationships in proteins and RNA” DBT (2011-2014).
  • “Computational studies on the structure, function, and activity of RNase H from HIV-I” AICTE (2011-14) 
  • “Hybridization in DNA-RNA, DNA-LNA & LNA-RNA duplexes and the sequence dependence on their structure, stability and dynamics: A molecular dynamics investigation” DAE-BRNS (2009-2012)
  • “Prediction and modulation of the stereochemical course of transannular Diels-Alder reactions: Quantum mechanical and molecular dynamics studies” DST (2009-2012)

Scientific Meetings Organized

  • Convener, Symposium on "Machine Learning for Science" - Nov 29 to 30, 2019 (IIIT Hyderabad) (Photos here)
  • Convener, Indo-German workshop on "Computing in Chemistry, Biology and Medicine" - Nov 29 to 30, 2017 (IIIT Hyderabad)  (Photos here & here)
  • Co-Convener, "Theoretical Chemistry Symposium" - Dec 14 to 17, 2015 (University of Hyderabad)
  • Convener, 21-Day Winter school on “Modeling Chemical and Biological (Re)Activity“ - Jan 2 to 22, 2014 (IIIT Hyderabad).
  • Convener, International conference on “Chemistry with Computers“ - Jan 18-19, 2014 (IIIT Hyderabad & IICT Hyderabad). 
  • Convener, National conference on “Current Trends in Computational Natural Sciences and Bioinformatics” - Feb 26, 2012 (IIIT Hyderabad).

Current Administrative Responsibilities @ IIIT-H

  • Academic Head, IHub-Data, Technology Innovation Hub at IIITH under the National mission for Interdisciplinary Cyber Physical Systems (2020 - )
  • Head, INtegrating AI (INAI), an applied AI initiative in Healthcare & Mobility
  • Head, Center for Computational Natural Sciences and Bioinformatics (2013 - now)
  • Coordinator, Sponsored Research Cell (2019 - now)
  • Faculty-in-charge, High performance computing facility @ IIIT-H (2012 - now)
  • Chair, Distinguished lectures committee

Mobirise web page creator - More