Back to list

Jissy Akkarapattiakal Kuriappan

Marie Curie Experienced Researcher

Research Line

Molecular Modeling and Drug Discovery


IIT Central Research Labs Genova


+39 010 2897 408
Contact Me

Social profiles

linkedin googlescholar researchgate twitter


  1. Identification of Novel Topoisomerase II Poisons 
  2. Elucidation of the Function and Mechanisms operating in Human Topoisomerase 
  3. DFTB Parametrization
  4. Non-Canonical DNA Architectures
  5. Adaptive QM/MM

Upcoming Talks at:

· 12th European Workshop in Drug Design, Siena, May 19-24, 2019.

· MSCA IF Cluster event on Antimicrobial Resistance, Barcelona, June 26-27, 2019

· Gordon Research Seminar, Computer Aided Drug Design, USA, July 13-14, 2019.



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.


2017 Marie Sk£odowska-Curie Individual Fellowships

2011 Financial Grant from Department of Science and Technology (DST), India to present work in 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.


IIT's website uses the following types of cookies: browsing/session, analytics, functional and third party cookies. Users can choose whether or not to accept the use of cookies and access the website. By clicking on "Further Information", the full information notice on the types of cookies will be displayed and you will be able to choose whether or not to accept them whilst browsing on the website
Further Information
Accept and close

I numeri di IIT

L’Istituto Italiano di Tecnologia (IIT) è una fondazione di diritto privato - cfr. determinazione Corte dei Conti 23/2015 “IIT è una fondazione da inquadrare fra gli organismi di diritto pubblico con la scelta di un modello di organizzazione di diritto privato per rispondere all’esigenza di assicurare procedure più snelle nella selezione non solo nell’ambito nazionale dei collaboratori, scienziati e ricercatori ”.

IIT è sotto la vigilanza del Ministero dell'Istruzione, dell'Università e della Ricerca e del Ministero dell'Economia e delle Finanze ed è stato istituito con la Legge 326/2003. La Fondazione ha l'obiettivo di promuovere l'eccellenza nella ricerca di base e in quella applicata e di favorire lo sviluppo del sistema economico nazionale. La costruzione dei laboratori iniziata nel 2006 si è conclusa nel 2009.

Lo staff complessivo di IIT conta circa 1440 persone. L’area scientifica è rappresentata da circa l’85% del personale. Il 45% dei ricercatori proviene dall’estero: di questi, il 29% è costituito da stranieri provenienti da oltre 50 Paesi e il 16% da italiani rientrati. Oggi il personale scientifico è composto da circa 60 principal investigators, circa 110 ricercatori e tecnologi di staff, circa 350 post doc, circa 500 studenti di dottorato e borsisti, circa 130 tecnici. Oltre 330 posti su 1400 creati su fondi esterni. Età media 34 anni. 41% donne / 59 % uomini.

Nel 2015 IIT ha ricevuto finanziamenti pubblici per circa 96 milioni di euro (80% del budget), conseguendo fondi esterni per 22 milioni di euro (20% budget) provenienti da 18 progetti europei17 finanziamenti da istituzioni nazionali e internazionali, circa 60 progetti industriali

La produzione di IIT ad oggi vanta circa 6990 pubblicazioni, oltre 130 finanziamenti Europei e 11 ERC, più di 350 domande di brevetto attive, oltre 12 start up costituite e altrettante in fase di lancio. Dal 2009 l’attività scientifica è stata ulteriormente rafforzata con la creazione di dieci centri di ricerca nel territorio nazionale (a Torino, Milano, Trento, Parma, Roma, Pisa, Napoli, Lecce, Ferrara) e internazionale (MIT ed Harvard negli USA) che, unitamente al Laboratorio Centrale di Genova, sviluppano i programmi di ricerca del piano scientifico 2015-2017.

IIT: the numbers

Istituto Italiano di Tecnologia (IIT) is a public research institute that adopts the organizational model of a private law foundation. IIT is overseen by Ministero dell'Istruzione, dell'Università e della Ricerca and Ministero dell'Economia e delle Finanze (the Italian Ministries of Education, Economy and Finance).  The Institute was set up according to Italian law 326/2003 with the objective of promoting excellence in basic and applied research andfostering Italy’s economic development. Construction of the Laboratories started in 2006 and finished in 2009.

IIT has an overall staff of about 1,440 people. The scientific staff covers about 85% of the total. Out of 45% of researchers coming from abroad 29% are foreigners coming from more than 50 countries and 16% are returned Italians. The scientific staff currently consists of approximately 60 Principal Investigators110 researchers and technologists350 post-docs and 500 PhD students and grant holders and 130 technicians. External funding has allowed the creation of more than 330 positions . The average age is 34 and the gender balance proportion  is 41% female against 59% male.

In 2015 IIT received 96 million euros in public funding (accounting for 80% of its budget) and obtained 22 million euros in external funding (accounting for 20% of its budget). External funding comes from 18 European Projects, other 17 national and international competitive projects and approximately 60 industrial projects.

So far IIT accounts for: about 6990 publications, more than 130 European grants and 11 ERC grants, more than 350 patents or patent applications12 up start-ups and as many  which are about to be launched. The Institute’s scientific activity has been further strengthened since 2009 with the establishment of 11 research nodes throughout Italy (Torino, Milano, Trento, Parma, Roma, Pisa, Napoli, Lecce, Ferrara) and abroad (MIT and Harvard University, USA), which, along with the Genoa-based Central Lab, implement the research programs included in the 2015-2017 Strategic Plan.