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Jissy Akkarapattiakal Kuriappan

Marie Curie Experienced Researcher

Research Line

Molecular Modeling and Drug Discovery


IIT Central Research Labs Genova


+39 010 2897 408
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  • Ph.D. in Computational Chemistry, Indian Institute of Science Education and Research (IISERTVM), India.
  • Masters in Organic Chemistry, Indian Institute of Technology (IIT-Roorkee), India.
  • Bachelors in Chemistry, Delhi University, India. (Secured First Rank among 18 colleges (more than 500 students)).

Scientific Talks

  • August 2019 Upcoming ACS Fall Meeting: Women in Computational Chemistry, San Diego.
  • July 2019      Upcoming Gordon Research Seminar on Computer Aided Drug Design, Mount Snow, USA.
  • June 2019     Upcoming MSCA IF event (European Commission) on Antimicrobial Resistance, Barcelona,Spain.
  • May 2019      12th European Workshop in Drug Design, Siena, Italy.
  • Mar 2019       6th CDDD Meeting, Computationally Driven Drug Discovery, Rome, Italy.


  • Identification of Novel Topoisomerase II Poisons 
  • Elucidation of the Function and Mechanisms operating in Human Topoisomerase 
  • DFTB Parametrization
  • Non-Canonical DNA Architectures
  • Adaptive QM/MM

Selected Publications

17. Alexandria A. Oviatt, Jissy, A. K., Elirosa Minniti, Kendra R. Vann, Princess Onuorah, Anna Minarini, Marco De Vivo, Neil Osheroff "Polyamine-containing etoposide derivatives as poisons of human type II topoisomerases: Differential effects on topoisomerase II and II Biorg. Med. Chem. Lett. 2018.

16. Jissy, A. K.; Van Vuong, Q.; Kubillus, M.; Kranz, J.; T. Mast; Niehaus, T. A.; S.Irle, Elstner, M. "Parametrization and Benchmark of the Range Separated LC-DFTB2 Method for Organic Molecules" J. Comput. Theor. Chem., 2018 14, 115. (JAK and VVQ contributed equally)

15. Gruden, M.; Andjeklovic, L.; Jissy, A. K.; Stepanovic, S.; Zlatar, M.; Cui, Q.; Elstner, M. "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" J. Comp. Chem., 2017, 38, 2171.

14. Min, Z.; Jissy, A. Kuriappan; Waller, M. P. "Toward more efficient density-based adaptive QM/MM 2 methods" Int. J. Quantum Chem., 2016.

13. Scharf, P.; Jissy, A. K.; Waller, M. P.; Müller, J. "Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair" Chemistry, 2016, 22, 295. 

12. Jissy, A. K.; Datta, A. "Design and Applications of Noncanonical DNA Base Pairs" J. Phys. Chem. Lett. (Perspective), 2014, 5, 154. 

11. Jissy, A. K.; Sanjay, K. M.; Datta, A. "Reactivity of Gemanones: Far Apart from Ketones - A Computational Study" RSC Adv., 2013, 3, 24321. 

10. Jissy, A. K.; Datta, A. "Can Arsenates Replace Phosphates in Nature? A Computational Study" J. Phys. Chem. B, 2013, 117, 8340. 

9. Jissy, A. K.; Datta, A. "What Stabilizes the LinPn Inorganic Double Helices?" J. Phys.Chem. Lett., 2013, 4, 1018. 

8. Jissy, A. K.; Sukanya, K.; Datta, A. "Molecular Switching Behavior in Isosteric DNA Base  Pairs" Chem. Phys. Chem., 2013, 14, 1219. 

7. Jissy, A. K.; Datta, A. "Effect of External Electric Field on H-Bonding and -Stacking Interactions in Guanine Aggregates" Chem. Phys. Chem., 2012, 13, 4163.

6. Jissy, A. K.; Ashik, U. P. M.; Datta, A. "Nucleic Acid G-quartets: Insights into Diverse Patterns and Optical Properties" J. Phys. Chem. C, 2011, 115, 12530. [Selected for Cover Page of the J. Phys. Chem. C, June 30 issue]* 

5. Jissy, A. K.; Ramana, J. H. V.; Datta, A. "-stacking Interactions between G-quartets and Circulenes: A Computational Study" J. Chem. Sci. 2011, 123, 891. [Invited contribution in the journal’s Special Issue celebrating the International Year of Chemistry (IYC) 2011] 

4. Jissy, A. K.; Datta, A. "Isophlorin Derivatives: Structures and Materials for n-Channel Organic Semiconductors" as a chapter in "Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation", IOS Press 94-109, 2011.

3. L. Rajith; Jissy, A. K.; K. G. Kumar; Datta, A. "A Mechanistic Study for the Facile Oxidation of Trimethoprim on Manganese Porphyrin Incorporated Glassy Carbon Electrode" J. Phys. Chem. C, 2011, 115, 21858. Citations: 28

2. Jissy, A. K.; Datta, A. "Designing Molecular Switches Based on DNA-Base Mispairing" J. Phys. Chem. B, 2010, 114, 15311. 

1. Jissy, A. K.; Datta, A. "Isophlorin Derivatives: Structures and Materials for n-Channel Organic Semiconductors" J. Comput. Meth. Sci. Eng. 2010, 10, 189.


  • 2019 Promise in COMP Award at the ACS Meeting in August 25-29, 2019 in San Diego, CA.
  • 2017 Marie Sklodowska-Curie Individual Fellowship.
  • 2011 Financial Grant from Department of Science and Technology, India to present my work at ESF Research Conference on "Charge Transfer in Biosystems", Austria.
  • 2009 National Junior Research Fellowship (JRF) for Ph.D program by University Grants Commission (UGC), India.
  • 2005 Summer Research Fellowship for Visiting Students Research Programme (VSRP), - Tata Institute of Fundamental Research (TIFR), Mumbai.
  • 2004 Durga Devi memorial Prize for First Position, B.Sc. Chemistry, Delhi University.


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