U Deva Priyakumar


Assistant Professor
CCNSB, IIIT-H
Gachibowli, Hyderabad 500 032
India


Email: deva [AT] iiit.ac.in
Phone: +91 - 40 - 2300 1967, Ext.: 161
FAX: +91 - 40 - 2300 1413



Academics         Research         Awards         Publications         Positions Open

Academics and Research Experience:

1994 - 1997: BSc in Chemistry, St. Joseph's (University of Madras)

1997 - 1999: MSc in Chemical Sciences, Pondicherry University

1999 - 2000: MPhil in Computational Chemistry, Pondicherry University

2000 - 2003: PhD in Computational Chemistry, Pondicherry University (Adviser: Dr. G. Narahari Sastry)

Feb. 2004 - Sep. 2008: Postdoctoral Fellow, Computer aided drug design center, School of Pharmacy, University of Maryland Baltimore, USA. (Adviser: Prof. Alexander D Mackerell Jr.)

Sep. 2008 - present: Asst. Professor, CCNSB, IIIT-H

Research Interests:

The general areas of interest of our group are in the areas of computational chemistry to study chemical molecules and reaction mechanisms; biomolecular simulations to investigate DNA, RNA, proteins and protein interactions; and computer aided drug design.

Awards & Recognitions:

I Rank & Gold medals in BSc, MSc and MPhil at university level (1997, 1999 & 2000)

Qualified UGC/CSIR-NET and SLET examinations (1999)

All India III rank in GATE 99 (99.9 percentile)

DST-DFG award for participating 'Meeting of Nobel Laureates and young researchers/students' in Lindau and for visiting various premier institutes in Germany (2002)

One of our publications has been acknowledged as one of the best findings in computatinoal chemistry in the year 2004

Publications:

  1. Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X=B-, N+, P+ and Si), G. N. Sastry, H. S. P. Rao P. Bednarek and U. D. Priyakumar., Chem. Commun. 2000, 843-844.
  2. Structures, energetics, relative stabilities and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)4X2 (X= N, P, C-, Si-, O+ and S+): An ab initio and DFT study. U. D. Priyakumar and G.N. Sastry, J. Am. Chem. Soc. 2000, 122, 11173-11181.
  3. Structure, stability and reactivity parameters of (CH)8 isomers and their cation and anion radical counterparts: A theoretical study,  U. D. Priyakumar and G. N. Sastry, Indian J. Chem. A. 2000, 32A,  92-99. (Special issue on contemporary theoretical Chemistry in India).
  4. The role of heteroatom substitution on rigidity and curvature of bukcybowls. A theoretical study. G. N. Sastry and U. D. Priyakumar, J. Chem. Soc., Perkin Trans. 2 2001, 30-40.
  5. Tailoring the curvature, bowl rigidity and stability of hetero-buckybowls: Theoretical design of synthetic strategies towards heterosumanenes. U. D. Priyakumar and G. N. Sastry, J. Mol. Graphics Modell. 2001, 19, 266-269. (Festschrift to commemorate 30 years of Osawa’s C60 paper)
  6. First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier and vibrational spectra of the elusive C3V-symmetric buckybowl: Sumanene, C21H12. U. D. Priyakumar and G. N. Sastry, J. Phys. Chem. A 2001, 105, 4488-4496.
  7. Theoretical studies on the effect of sequential benzannulation to corannulene. T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem) 2001, 543, 1-10.
  8. Structure, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study. U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, Chem. Phys. Lett. 2001, 336, 343-348.
  9. Theory Provides a Clue to Accomplish the Synthesis of Sumanene, C21H12, the Prototypical C3v-Buckybowl. U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett. 2001, 42, 1379-1381.
  10. An ab initio and DFT study of the valence isomers of pyridine. U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, Chem. Phys. Lett. 2001, 337, 361-367.
  11. Herobuckybowls: A theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility. U. D. Priyakumar and G. N. Sastry, J. Org. Chem. 2001, 66, 6523-6530.
  12. Bicyclo[2.1.1]hexan-2-one system: New probe for the experimental and computational study of electronic effects in π-facial selectivity in nucleophilic additions. G. Mehta, R. Singh, V. Gagliardini, U. D. Priyakumar, G. N. Sastry, Tetrahedron Lett. 2001, 42, 8527-8530.
  13. A theoretical study of the structures, energetics, stabilities, reactivities and out-of-plane distortive tendencies of skeletally substituted benzenes (CH)5XH and (CH)4(XH)2; (X = B−, N+, Al−, Si, P+, Ga−, Ge and As+). U. D. Priyakumar and G. N. Sastry, J. Org. Chem. 2002, 67, 271-281.
  14. Ring closure synthetic strategies toward buckybowls: Benzannulation versus cyclopentannulation, T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Chem. Soc., Perkin Trans. 2 2002, 94-101.
  15. A computational study of the valence isomers of benzene and their group V hetero analogs, U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, New J. Chem. 2002, 26, 347-353.
  16. π-facial selectivities in nucleophilic additions to 4-hetero-tricyclo[5.2.1.02,6]decan10-ones and 4-hetero-tricyclo[5.2.1.02,6]dec-8-en-10-ones: An experimental and computational study. G. Mehta, V. Gagliardini, U. D. Priyakumar, G. N. Sastry, Tetrahedron Lett. 2002, 43, 2487-2490.
  17. A theoretical study of silabenzene and its valence isomers U. D. Priyakumar and G. N. Sastry, Organometallics 2002, 21, 1493-1499.
  18. Isomers of disilabenzene (C4Si2H6): A computational study, U. D. Priyakumar, D. Saravanan and G. N. Sastry, Organometallics 2002, 21, 4823-4832.
  19. The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomers, D. M. Dhevi, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem), 2002 618, 173-179.
  20. Measures to evaluate heteroaromaticity and their limitations: Story of skeletally substituted benzenes, U. D. Priyakumar and G. N. Sastry, Proc. Indian Acad. Sci., (Chem. Sci.) 2003, 115, 49-66.
  21. Silaaromaticity in polycyclic systems: A computational study, D. M. Dhevi, U. D. Priyakumar and G. N. Sastry, J. Org. Chem. 2003, 68, 1168-1171.
  22. The tricyclo[2.1. 0.02,5]pentan-3-one system: A new probe for the study of π-facial selectivity in nucleophilic additions, G. Mehta, S. R. Singh, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett. 2003, 44, 3101-3104.
  23. Cation-π interactions of curved polycyclic systems: M+ (M = Li and Na) ion complexation with buckybowls, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett. 2003, 44, 6043-6046.
  24. On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements, A. Saieswari, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem), 2003, 663, 145-148.
  25. Second order Moller-Plesset method is better than Kohn-Sham density functional theory in predicting the energy differences among the C2S2H2 isomers, D. Vijayaraghavan, U. D. Priyakumar and G. N. Sastry, Chem. Phys. Lett., 2004, 383, 193-198.
  26. C21H9Z (Z = −3 to +3): A theoretical study on the redox behavior of C3 symmetric fragment of C60, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem), 2004, 674, 69-75.
  27. Development of predictive models of π-facial selectivity: A critical study of nucleophilic addition to sterically unbiased ketones, U. D. Priyakumar, G. N. Sastry and G. Mehta, Tetrahedron,  2004, 60, 3465-3472.
  28. A system with three contiguous planar tetracoordinate carbons is viable: A computational study on a C6H62+ isomer, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett., 2004, 45, 1515-1517.
  29. The Design of molecules containing planar tetracoordinate carbon, U. D. Priyakumar, A. S. Reddy and G. N. Sastry, Tetrahedron Lett., 2004, 45, 2495-2498.
  30. A computational study of cation-π interactions in polycyclic systems: Exploring the dependence on the curvature and electronic factors, U. D. Priyakumar, M. Punnagai, G. P. Mohan and G. N. Sastry, Tetrahedron,  2004, 60, 3037-3043.
  31. Facile valence isomerization among bis(silacyclopropenyl), disila(Dewar benzene) and disilabenzvalene, U. D. Priyakumar, M. Punnagai and G. N. Sastry, J. Organomet. Chem., 2004, 689, 1284-1287.
  32. Design of neutral hydrocarbons having a planar tetracoordinate carbon, U. D. Priyakumar and G. N. Sastry, Indian J. Chem. A, 2004, 43, 455-457.
  33. Exploration of C6H6 potential energy surface: A computational effort to unravel the relative stabilities and synthetic feasibility of new benzene isomers, T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Phys. Chem. A, 2004, 108, 11433-11448.
  34. A lipophilic hexaporphyrin assembly supported on a stannoxane core, V. Chandrasekhar, S. Nagendran, R. Azhakar, M. R. Kumar, A. Srinivasan, K. Ray, T. K. Chandrashekar, C. Madavaiah, S. Verma, U. D. Priyakumar and G. N. Sastry, J. Am. Chem. Soc., 2005, 127, 2410-2411.
  35. Conformational determinants of tandem GU mismatches in RNA: Insights from molecular dynamics simulations and quantum mechanical calculations, Y. P. Pan, U. D. Priyakumar and A. D. MacKerell, Jr., Biochemistry, 2005, 44, 1433-1443.
  36. Base flipping in a GCGC containing DNA dodecamer: A comparative study of the performance of the nucleic acid force fields, CHARMM, AMBER and BMS, U. D. Priyakumar and A. D. MacKerell, Jr., J. Comput. Theo. Chem., 2006, 2, 187-200.
  37. NMR imino proton exchange experiments primarily monitor the opening of purine bases, U. D. Priyakumar and A. D. MacKerell, Jr., J. Am. Chem. Soc., 2006, 128, 678-679.
  38. Computational approaches for investigating base flipping in oligonucleotides, U. D. Priyakumar and A. D. MacKerell, Jr., Chem. Rev., 2006, 106, 489-505.
  39. Atomic detail investigation of the structure and dynamics of DNA-RNA hybrids. A molecular dynamics study, U. D. Priyakumar and A. D. MacKerell, Jr., J. Phys. Chem. B, 2008, 112, 1515-1524.
  40. Molecular modeling of base flipping in DNA, U.D. Priyakumar and A.D MacKerell, Jr., in ‘DNA and RNA modification enzymes: comparative structure, mechanism, functions, cellular interactions and evolution, Ed.: H. Grosjean, 2008, Landes Biosciences, in press.
Positions Open:

We are looking for motivated students who have completed (or completing soon) Masters degree (chemistry, bioinformatics, biotechnology) for project assistantships/PhD student positions. One of the projects involves the use of high level quantum mechanical methods to investigate organic reaction mechanisms, and the other project involves studying protein-DNA interactions in HIV reverse transcriptase using molecular dynamics simulations.

Interested candidates may send a copy of a detailed curriculum vitae with a list of three references (including email addresses) via email (deva [AT] iiit.ac.in). There is no last date to apply and the positions will be open until the positions are filled.