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Structural Biology and BioInformatics

Dr. Nakul C. Maiti

Senior Scientist

Ph.D. Chemistry, TIFR, Mumbai (Bombay)                  

Research Associate/lecturer California State University, Los Angeles, USA
Senior Research Associate, Biochemistry, Case, Cleveland, Ohio, USA
JSPS visiting scientist (postdoctoral), Institute for Molecular Science, Japan

Contact: ncmaiti@iicb.res.in

Current Research Interest

Key research areas: 

Research in my laboratory orients into three main areas

  1. Structural biology: structure based amyloid research, structural aspects  and in-vitro behavior of natively unfolded proteins and peptides those are linked to human diseases
  2. Biophysical chemistry: applications of NMR, fluorescence  and Raman spectroscopy to biological systems
  3. Computational biochemistry and bioinformatics relevant to above two topics.

Utilizing different spectroscopic and bioanalytical methods my laboratory is actively   involved to probe the detail chemical structure and dynamics of biological macro molecules.  Particular interest is focused on natively unfolded proteins and enzyme those are linked to different human diseases. Using single protein crystal and Raman microscopy, another area of active interest is mechanistic details of macromolecule-ligand/drug interactions. Additional focus is on computational modeling and calculations. Techniques used are protein purification, isothermal calorimetry, mass spectrometry, atomic force microscopy and spectroscopic techniques such as infrared/Raman, UV-visible absorption, fluorescence and NMR.
Combining Raman spectroscopy with other methods such as NMR and fluorescence spectroscopy our research continues to define the structure and conformation of proteins and peptides those are largely associated with human diseases. We are also investigating the structural aspects and morphological signature of protein oligomers and other higher order aggregates in different solution conditions and on solid surfaces. Related interest is to understand the mechanism of amyloid formation and to develop drugs that may help to treat symptoms or slow the progress of the disease, and eventually delay the onset of and prevent loss of nerve cells.
 Another area of my basic interests is to   examine the properties of single hydrogen bond in enzyme-substrate complexes by NMR, fluorescence and Raman spectroscopy. The presence of a single hydrogen bond at an enzyme active site can be crucial to catalysis. The geometry of the hydrogen bonds may be inferred from protein crystals,  however no information on the energetic contribution of individual hydrogen bonding to binding or catalysis is available. The goal of my study is to determine the energetic contribution of individual hydrogen bond to binding and enzymatic catalysis.
We also have a major program that orient to develop and utilize ‘Raman crystallography’ to define the enzyme function and protein-ligand interaction inside single protein crystals. Particular aim is to monitor and quantitate the chemical and conformational changes that occur during enzymatic reaction inside a protein crystal.  In the relevant area of research we will also intend to utilize the unique potential of the technique to define the detail structural changes that may occur during the flash freezing protocol which is frequently utilized to gather superior quality x-ray diffraction pattern from a protein crystal.


  1. EMPOWER (Encouraging and Motivating Pursuit of World Class Exploratory Research) grant, 2010-, CSIR, New Delhi

Positions Available

Positions are available for individuals with CSIR/UGC and other fellowships to conduct research. Contact Dr. Maiti : ncmaiti@iicb.res.in

Names of the group members including regular staff with designation and research fellows:
Staff: Fellow/RA
  1. Uttam Pal, DST Inspire Fellow, EMail : UttamPal@live.com
  2. Swagata Das, DST Inspire Fellow, EMail : swagata87@gmail.com
  3. Khyati Bagga , Visiting Summer Research Scholar, EMail : khyati2k7@gmail.com
  4. Mritunjoy Maity, JRF (CSIR), EMail : mritunjoymt3@gmail.com
  5. Anupam Roy, JRF (UGC), EMail : anupamkrroy89@gmail.com
  6. Supriya Das, JRF (UGC), EMail : das_supriya_cgr@yahoo.com
  7. Sudeshna Sen , JRF (CSIR), EMail : ju.sudeshna@gmail.com
  8. Mangaldeep Kundu,Undergraduate Summer Student, EMail :mdkundu@rediffmail.com

List of important Publications:

  1. Banerji, B,; Pramanik, S. K,; Mandal, S.;  Maiti, N. C.; and Chaudhuri, K.; Synthesis, characterization and cytotoxicity study of magnetic (Fe3O4) nanoparticles and their drug conjugate RSC Adv., 2012, 2, 2493-2497
  2. Alam, A., Pal, C., Goyal, M., Kundu, M.K., Kumar, R., Iqbal, M.S., Dey, S., Bindu, S., Sarkar, S., Pal, U., Maiti, N.C., Adhikari, S., and Bandyopadhyay, U. (2011), Synthesis and bio-evaluation of human macrophage migration inhibitory factor inhibitor to develop anti-inflammatory agent, Bioorganic & Medicinal Chemistry , 19, 7365-7373
  3. Maiti, N. C.;  Jiang, D.;  Wain, A.J.,  Dinh, KL,;  Patel, S.; Zhou, F. (2008) Mechanistic Studies of Cu(II) Binding to Amyloid-b Peptides and the Fluorescence and Redox Behaviors of the Resulting Complexes, J. Phys. Chem.  B, 2008, 112, 8406–8411
  4. Maiti, N. C.; Zhu, Y.; Carmichael, I.; Serianni, AS.; Anderson, Vernon E.  (2006) 1JCH Correlates with Alcohol H-bond Strength, J.  Org. Chem. 71, 2878-2880.
  5. Kun,  H.;  Maiti,  N. C.;  Phillips, N. B.; Carey, P. R.Weiss, M. A. (2006) Structure‑Specific Effects of Protein Topology on Cross-β Assembly: Studies of Insulin Fibrillation,  Biochemistry  45,  10278-10293.
  6. Apetri, M. M.; Maiti, N. C.;  Zagorski, M.G.; Carey, P.R.; Anderson, V.E. (2006) Secondary Structure of α-Synuclein Oligomers: Characterization by Raman and Atomic Force Microscopy, J.  Mol.  Biol. 355, 63-71.
  7. Jarmelo, S.; Maiti, N. C; Anderson, V.E.; Carey, P. R.; Fausto, R. (2005)  Cα-H Bond-Stretching Frequency in Alcohols as a  Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of a-[1-D] Propanol,  J. Phys. Chem. A  109, 2069-2077.
  8. Overman, S. A.; Bondre, P.; Maiti, N. C.; Thomas, G. J., Jr.  (2005) Structural Characterization of the Filamentous Bacteriophage PH75 from Thermus thermophilus by Raman and UV-Resonance Raman Spectroscopy, Biochemistry, 44, 3091-3100.
  9. Maiti, N.C.; Apetri, M.M.; Zagorski, M.G.; Carey, P.R.; Anderson, V.E.  (2004) Raman  Spectroscopic Characterization of Secondary Structure in Natively Unfolded Proteins: α-Synuclein,   J. Am. Chem. Soci.126, 2399-2408.
  10. Minkler, P.E.; Anderson, V.E.; Maiti, N. C.; Kerner, J.; Hoppel, C.L. (2004) Isolation and Identification of Two Isomeric Forms of Malonyl-coenzyme A in commercial malonyl-coenzyme-A, Anal. Biochem. 328, 203-209. 
  11. Maiti, N. C.; Carey, P.R.; Anderson, V.E. (2003) Correlation of an Alcohol's αC-D Stretch with Hydrogen Bond Strength in Complexes with Amines, J.  Phys.  Chem. A   107, 9910-9917.
  12. Maiti, N. C.; Tomita, T.; Kitagawa, T. Okamoto, K.; Nishino, T. (2003) Resonance Raman studies on xanthine oxidase: observation of Mo (VI)-ligand vibrations, J. Biol.Inor. Chem.  8, 327-333.
  13. Maity, H.; Maiti, N. C.; Jarori, G.K. (2000) Time-resolved fluorescence of tryptophans in yeast hexokinase-PI: effect of subunit dimerization and ligand binding, J. Photochem. Photobio. B: Biology. 55 (1), 20-26.
  14. Prasad, S.; Maiti, N. C.; Mazumdar, S.; Mitra, S. (2002)  Reaction of hydrogen peroxide and peroxidase activity in carboxymethylated cytochrome c: spectroscopic and kinetic studies, Biochimica et Biophysica Acta  (2002), 1596 (1), 63-75.
  15. Aziz, A.; Narasimhan, K. L.; Periasamy, N.; Maiti, N. C. (1999)  Electrical and optical properties of porphyrin monomer and its J-aggregate.    Philosophical Magazine B: Physics of Condensed Matter: Statistical Mechanics, Electronic, Optical and Magnetic Properties  79 (7),  993-1004.
  16. Maiti, N. C.; Mazumdar, S.;  Periasamy, N. (1998) J- and H-aggregates of porphyrins with surfactants: fluorescence, stopped flow and electron microscopy studies, Journal of Porphyrins and Phthalocyanines  2 (4-5), 369-376.
  17. Maiti, N. C.; Mazumdar, S.;  Periasamy, N. (1998)  J- and H-Aggregates of Porphyrin-Surfactant Complexes: Time-Resolved Fluorescence and Other Spectroscopic Studies, Journal of Physical Chemistry B  102 (9), 1528-1538.
  18. Maiti, N. C.; Krishna, M. M. G.; Britto, P. J.; Periasamy, N. (1997),  Fluorescence Dynamics of Dye Probes in Micelles, Journal of Physical Chemistry B  101 (51), 11051-11060.  
  19. Maiti, N. C.; Ravikanth, M. (1996), Fluorescence study of some deformed zinc (II) porphyrins, Journal of Photochemistry and Photobiology, A: Chemistry  101 (1), 7-10.
  20. Maiti, N. C.; Mazumdar, S.;  Periasamy, N.  (1996), Controlled J-aggregation of porphyrins by cationic surfactants.    Current Science 70 (11), 997-999.  
  21. Maiti, N. C.; Ravikanth, M. (1996), Effects of non-planarity and β-substitution on the singlet-excited-state properties of basket-handle porphyrins, Journal of the Chemical Society, Faraday Transactions  92 (7), 1095-100.
  22. Maiti, N. C.; Ravikanth, M. (1995),  Photophysical properties of structurally deformed basket-handle porphyrins, Journal of the Chemical Society, Faraday Transactions 91 (24), 4369-73.  
  23. Maiti, N. C.; Ravikanth, M.; Mazumdar, S; Periasamy, N. (1995), Fluorescence Dynamics of Noncovalently Linked Porphyrin Dimers, and Aggregates, Journal of Physical Chemistry 99 (47), 17192-97.
  24. Maiti, Nakul C.; Mazumdar, S; Periasamy, N.  Dynamics of Porphyrin Molecules in Micelles. Picosecond Time-Resolved Fluorescence Anisotropy Studies, Journal of Physical Chemistry (1995),  99(27),  10708-15


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