Complete Publications List

64. Lysine acetylation of Hsp16.3: Effect on its structure, chaperone function and influence towards the growth of M. tuberculosis. Barik, S., Panda, A.K., Biswas, V.K., Das, S., Chakraborty, A., Beura, S., Modak, R., Raghav, S.K., Kar, R.K., Biswas, A.  International Journal of Biological Macromolecules (2024) 131763  [Article Link].

63. Inhibition of amyloidal aggregtion of insulin by amino acid conjugated bile acids: An insight into the possible role of biosurfactants in modulating the fibrillation kinetics and cytotoxicity. Mohapatra, S.S., Bisht, K.S., Dhar, S., Biswas, V.K., Raghav, S.K., Kar, R.K., Maiti, T.K., Biswas, A.  Journal of Molecular Liquids (2024) 12412  [Article Link].

62. Characterization of Graphene Variants Using Spectroscopic and Electrochemical Analysis. Singh, R., Tiwari, S., Jena, J., Kar, R.K.# Journal of Chemical Education (2023) 100(11), 4462-4471  [Article Link]. # Corresponding Author

61. Dynamic Properties of Graphene Oxide Functionalized with L-Cysteine. Singh, R., Kar, R.K.# Journal of Physical Chemistry C (2023) 127(35), 17438-53 [Article Link]. 

60. Network analysis of chromophore binding site in LOV domain. Panda, R., Panda, P.K., Krishnamoorthy, J., Kar, R.K.# Computers in Biology and Medicine (2023) 161, 106996 [PMID-37201443] [Article Link].

59. Non-covalent interactions that tune the reactivities of the flavins in bifurcating electron transferring flavoprotein. Viegas, M.G-, Kar, R.K., Miller, A.-F., Mroginski, M.-A. Journal of Biological Chemistry (2023) 299(6), 104762  [PMID-37119850][Article Link] 

** Cover Story Kar, R.K. Drug Discovery Today (2023) [Issue]  [Article Link] 

58. Benefits of Hybrid QM/MM over Traditional Classical Mechanics in Pharmaceutical Systems. Kar, R.K.# Drug Discovery Today (2023) 28, 103379 [PMID-36174967] [Article Link] 

** Cover Image Kar, R.K., Miller, A.-F., Mroginski, M.A. WIREs Computational Molecular Science (2022): e1613 [DOI: https://doi.org/10.1002/wcms.1613]  [Article Link] 

57. Understanding Flavin Electronic Structure and Spectra. Kar, R.K., Miller, A.-F., Mroginski, M-A. WIREs Computational Molecular Science (2022) 12(2):e1541 [Article Link] 

56. Insight into the Isomerization Mechanism of Retinal Proteins from Hybrid Quantum Mechanics/Molecular Mechanics Simulations. Sen, S., Kar, R.K., Borin, V.A., Schapiro, I. WIREs Computational Molecular Science (2022) 12: e1562 [Article Link] 

55. Tuning the Quantum Chemical Properties of Flavins via Modification at C8. Kar, R.K., Chasen, S., Mroginski, M.-A., Miller, A.-F. Journal of Physical Chemistry-B (2021) 125(46): 12654-69  [PMID-34784473] [Article Link] 

54. Structural Dynamics of RNA in the Presence of Choline Amino Acid Based Ionic Liquid: A Spectroscopic and Computational Outlook. Tulsiyan, K.D., Jena, S., Viegas, M.G-, Kar, R.K.#, Biswal, H.S.# ACS Central Science (2021) 7(10): 1688-97  [PMID-34729412] [Article Link]  # Corresponding Author

53. Gram-Scale Synthesis of 1,8-Naphthridines in Water: The Friedlander Reaction Revisited. Choudhury, S.S., Jena, S., Sahoo, D.K., Shekh, S., Kar, R.K., Dhakad, A., Gowd, K.H., Biswal, H.S. ACS Omega (2021) 6(29):19304-13 [PMID-34337267] [Article Link]  

52. Transient Near-UV Absorption of the Light-Driven Sodium Pump Krokinobacter eikastus Rhodopsin 2: A Spectroscopic Marker for Retinal Configuration. Asido, M.*, Kar, R.K.*, Kriebel, C.N., Braun, M., Glaubitz, C., Schapiro, I., Wachtveitl, J. Journal of Physical Chemistry Letters (2021) 12: 6284-91 [PMID-34213348] [Article Link] 

51. Solvent Relaxation NMR: A Tool for Real-Time Monitoring Water-Dynamics in Protein  Aggregation Landscape. Chakraborty, I.*, Kar, R.K.*, Sarkar, D., Kumar, S., Maiti, N., Mandal, A., Bhunia, A. ACS Chemical Neuroscience (2021) 12(15):2903-16 [PMID-3429711] [Article Link] 

50. Two-Photon Conversion of a Bacterial Phytochrome. Sokolovski, S.G., Zherebtsov, E.A., Kar, R.K., Golonka, D., Stabel, R., Chichkov, N.B., Gorodetsky, A., Schapiro, I., Möglich, A., Rafailov, E.U. Biophysical Journal (2021) 120(5): 964-74 [PMID-33545103] [Article Link]

49. LC-MS Characterized methanolic extract of Z. armatum possess anti-breast cancer activity through Nrf2-Keap1 Pathway: An in-silico, in-vitro and in-vivo Evaluation. Sahu, R.*, Kar, R.K.*, Sunita, P., Bose, P., Kumari, P., Bharti, S., Srivastava, S., Pattanayak, S.P. Journal of Ethnopharmacology (2021) 269: 113758-31978  [PMID-33359860] [Article Link]

48. Frontiers in Multiscale Modelling of Photoreceptor Proteins.* Mroginski, M.-A., Adam, S., Amoyal, G.S., Barnoy, A., Bondar, A-N., …, Kar, R.K., …, Yang, X., Schapiro, I. Photochemistry and Photobiology (2021) 97(2): 243-269. [PMID-33369749] [Article Link]

47. Doubling Förster Resonance Energy Transfer Efficiency in Proteins with Extrinsic Thioamide Probes: Implications to Thiomodified Nucleobases. Jena, S., Tulsiyan, K.D., Kar, R.K., Kisan, H.K., Biswal, H.S. Chemistry - A European Journal (2020) 27(13): 4373-4383. [PMID-33210381]  [Article Link]

46. High-resolution structure of a partially folded insulin aggregation intermediate. Ratha B.N., Kar, R.K., Brender, J.R., Pariary, R., Sahoo, B., Kalita, S., Bhunia, A. Proteins: Structure, Function and Bioinformatics (2020) 88(12): 1648-1659 [PMID-32683793] [Article Link]

45. Quercetin loaded folate targeted plasmonic silver nanoparticles for light activated chemo-photothermal therapy of DMBA induced breast cancer in Sprague Dawley rats. Bose, P., Priyam, A., Kar, R.K., Pattanayak, S.P. RSC Advances (2020) 10: 31961-31978 [Article Link]

44. Femtosecond-to-Millisecond Structural Changes in a Light-Driven Sodium Pump. Skopintsev, P., Ehrenberg, D., Weinert, T., James, D., Kar, R.K., ..., Schapiro, I., Milne, C., Heberle, J., Standfuss, J. Nature (2020) 583(7815): 314-318 [PMID-32499654] [Article Link][PDF] 

43. Structural and biochemical investigation of MARK4 inhibitory potential of cholic acid: Towards therapeutic implications in neurodegenerative diseases. Anwar, S., Shamsi, A., Kar, R.K., Queen, A., Islam, A., Ahmad, F., Hassan, I.  Int. Journal of Biol. Macromolecules (2020) 161;596-604 [PMID-32535203] [Article Link][PDF] 

42. Effect of pH on the Structure and Function of Pyruvate Dehydrogenase Kinase: Combined Spectroscopic and MD Simulation Studies. Anwar, S., Kar, R.K., Haque, M.A., Dhaiya, R., Gupta, P., Islam, A., Ahmad, F., Hassan, I. Int. Journal of Biol. Macromolecules (2020) 147;768-777 [PMID-31982536] [Article Link][PDF] 

41. Molecular Details of A Salt-Bridge and Its Role in Insulin Fibrillation by NMR and Raman Spectroscopic Analysis. Ratha, B.N., Kar, R.K., Benarikova, Z., Gazova, Z., Kotler, S.A., Raha, S., De, S., Maiti, N.C., Bhunia, A.  Journal of Physical Chemistry-B (2020) 124(7):1125-1136 [PMID-31958230] [Article Link][PDF]

40. Nuclear Spin-Hyperpolarization Generated in a Flavoprotein under Illumination: Experimental Field-Dependence and Theoretical Level Crossing Analysis. Ding, Y., Kiryutin, A.S., Yurkovskaya, A.V., Sosnovsky, D.V., Sagdeev, R.Z., Bannister, S., Kottke, T., Kar, R.K., Schapiro, I., Ivanov, K.L., Matysik, J. Scientific Reports. (2019) 9:18436 [PMID-31804538] [Article Link][PDF]

39. Atomistic Insight into the Role of Threonine 127 in the Functional Mechanism of Channelrhodopsin-2. Ehrenberg, D., Krause, N., Saita, M., Bamann, C., Kar, R.K., Hoffmann, K., Heinrich, D., Schapiro, I, Heberle, J., Schlesinger, R. Applied Science (2019) 9(22):4905 [Article Link][PDF]

38. Sequence Specificity of Amylin-Insulin Interaction: A Fragment based Insulin Fibrillation Inhibition Study. Ratha, B.N., Kar, R.K., Kalita, S., Kalita, S., Raha, S., Singha, A., Garai, K., Mandal, B., Bhunia, A. Biochim Biophy Acta: Proteins Proteom (2019) 1867:405-15 [PMID-30659960][Article Link][PDF]

37. A Peptide-Nanoparticle System with Improved Efficacy against Multidrug Resistant Bacteria. Pal, I., Bhattacharyya, D., Kar, R.K., Zarena, D., Bhunia, A., Atreya, H.S. Scientific Reports (2019) 14:9(1):4485 [PMID-30872680][Article Link][PDF]

36. Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study. Kar, R.K., Borin, V., Ding, Y., Matysik, J., Schapiro, I. Photochemistry and Photobiology (2019) 95(2):662-674 [PMID-30257038][Article Link][PDF]

35. Evidence for zinc(II) and copper(II) ion interactions with Mycobacterium leprae HSP18: Effect on its structure and chaperone function. Nandi, S.K., Chakraborty, A., Panda, A.K., Kar, R.K., Bhunia, A., Biswas A. Journal of Inorganic Biochemistry (2018) 188:62-75 [PMID-30121399][Article Link][PDF]

34. Non-productive binding modes as a prominent feature of Aβ40 fiber elongation: Insights from molecular dynamics simulation. Kar, R.K., Brender, J.R., Ghosh, A., Bhunia, A. Journal of Chemical Information and Modeling (2018) 58:15 [PMID-27760359][Article Link][PDF]

33. Accelerated molecular dynamics simulation analysis of MSI-594 in a lipid bilayer. Mukherjee, S., Kar, R.K., Reddy, R.P., Mroue, K.H., Ramamoorthy, A., Bhunia, A. Physical Chemistry Chemical Physics (2017) 19:19289-19299. [PMID-28702543][Article Link] [PDF] 

32. Synthesis of novel muramic acid derivatives and their interaction with lysozyme: Action of lysozyme revisited. Jana, M., Ghosh, A., Santra, A., Kar, R.K., Misra, A.K., Bhunia, A. Journal of Colloid and Interface Science (2017) 498: 395-404. [PMID-28343137][Article Link] [PDF] 

31. Mode of action of a designed antimicrobial peptide: High potency against Cryptococcus neoformans. Dutta, A., Yadav, V., Ghosh, A., Choi, J., Bhattacharyya, D., Kar, R.K., Ilyas, H., Dutta, A., An, E., Mukhopadhyay, J., Lee, D., Sanyal, K., Ramamoorthy, A., Bhunia, A. Biophysical Journal (2016) 111(8) 1724-1737. [PMID-27760359][Article Link] [PDF]

30. Structural elucidation of cell penetrating Penetratin peptide in model membranes at atomic level: Probing the hydrophobic interaction in the Blood-Brain-Barrier. Bera, S., Kar, R.K., Mondal, S., Pahan, K., Bhunia, A. Biochemistry (2016) 55(35), 4982-96. [PMID-27532224][Article Link] [PDF]

29. Deciphering the role of the AT-rich interaction domain and the HMG-box domain of ARID-HMG proteins of Arabidopsis thaliana. Roy, A., Dutta, A., Roy, D., Ganguly, P., Ghosh, R., Kar, R.K., Bhunia, A., Mukhopadhyay, J., Chaudhuri, S. Plant Molecular Biology (2016) 92(3), 371-88. [PMID-27503561][Article Link] [PDF]

28. Activity of a novel sulfonamide compound 2-nitro-N-(pyridin-2-ylmethyl) benzenesulfonamide against Leishmania donovani. Dikhit, M.R., Purkait, B., Singh, R., Sahoo, B.R., Kumar, A., Kar, R.K., Ansari, M.Y., Saini, S., Abhishek, K., Sahoo, G.C., Das, S., Das, P. Drug Design, Development and Therapy (2016) 10:1753-61. [PMID-27307706][Article Link] [PDF]

27. Biophysical insights into the membrane interaction of the core amyloid-forming Aβ40 fragment K16-K28 and its role in the pathogenesis of alzheimer’s disease. Bera, S., Korshavn, K., Kar, R.K., Lim, M.H., Ramamoorthy, A., Bhunia, A. Physical Chemistry Chemical Physics (2016) 18, 16890-901. [PMID-27282693][Article Link] [PDF]

26. Expedient synthesis of the pentasaccharide repeating unit of the O-antigen of Escherichia Coli O86 and its conformational analysis. Bhaumik, I., Kar, R.K., Bhunia, A., Mishra, A.K. Glycoconjugate Journal (2016) 33(6), 887-896  [PMID-27263095][Article Link] [PDF]

25. Evidence for Inhibition of Lysozyme Amyloid Fibrillization by Peptide Fragments from Human Lysozyme: A Combined Spectroscopy, Microscopy, and Docking Study. Kar, R.K., Gazova, Z., Bednarikova, Z., Mroue, K.H., Ghosh, A., Zhang, R., Ulicna, K., Siebert, H.C., Nifantiev, N.E., Bhunia, A. Biomacromolecules (2016) 17(6), 1998–2009 . [PMID-27116396][Article Link] [PDF] 

24. C-Cinnamoyl Glycosides as a New Class of Anti-filarial Agents. Roy, P., Dhara, D., Parida, P.K., Kar, R.K., Bhunia, A., Jana, K., Sinha-Babu, S.P., Misra, A.K. European Journal of Medicinal Chemistry (2016) 114, 308-17. [PMID-2701561][Article Link] [PDF] 

23. Structure and Dynamics of Antifreeze Protein - Model Membrane Interactions: A Combined Spectroscopic and Molecular Dynamics Study. Kar, R.K., Mroue, K.H., Kumar, D., Tejo, B.A., Bhunia, A. Journal of Physical Chemistry-B (2016) 120, 902-914. [PMID-26785292][Article Link] [PDF] 

22. Biophysical and Biochemical Aspects of Antifreeze Proteins: Using Computational Tools to Extract Atomistic Information. Kar, R.K., Bhunia, A. Progress in Biophysics and Molecular Biology (2015) 119(2), 194-204. [PMID-26362837][Article Link] [PDF] 

21. Will it be beneficial to simulate the Antifreeze proteins at ice freezing condition or at lower temperature? Kar, R.K., Bhunia, A. Journal of Physical Chemistry-B (2015) 119, 11485-11495. [PMID-26295714] [Article Link] [PDF] 

20. Biophysical characterization of essential phosphorylation at the flexible C-terminal region of C-Raf with 14-3-3ζ protein.* Ghosh, A., Ratha, B.N., Mroue, K.H., Kar, R.K., Mondal, A., Bhunia, A. PLoS One (2015) 10(8); e0135976. [PMID-26295714] [Article Link] [PDF]

19. Interaction of ATP with a small heat shock protein from Mycobacterium leprae: Effect on its structure and function. Nandi, S.K., Chakraborty, A., Panda, A.K., Ray, S.S., Kar, R.K., Bhunia, A., Biswas, A. PLoS Neglected Tropical Diseases (2015) 9; e0003661. [PMID-25811190] [Article Link] [PDF]

18. Plant alkaloid chelerythrine induced aggregation of human telomere sequence - a unique mode of association between a small molecule and a quadruplex. Ghosh, S. *, Jana, J. *, Kar, R.K. *, Chatterjee, S., Dasgupta, D. Biochemistry (2015) 54; 974-86. [PMID-25566806] [Article Link] [PDF]

17. Structural and sequential context of p53: A review of experimental and theoretical evidences. Saha, T., Kar, R.K., Sa, G. Progress in Biophysics and Molecular Biology (2015) 117(2-3); 250-263. [PMID-25550083] [Article Link] [PDF]

16. Acetylation of GLy1 and Lys2 promotes aggregation of human γD-crystallin. DiMauro, M., Nandi, S.K., Raghavan, C.T., Kar, R.K., Wang, B., Bhunia, A, Nagraj, R.H., Biswas, A. Biochemistry (2014) 53; 7269-7282. [PMID-2539304] [Article Link] [PDF]

15. Synthesis of the pentasaccharide repeating unit of the O-antigen of E. Coli O175 using one-pot glycosylation and its conformational analysis. Ghosh, T., Kar, R.K., Bhunia, A, Misra, A. Tetrahedron (2014) 70; 9262-9267. [In-press] [Article Link] [PDF]

14. Synthesis of the tetrasaccharide repeating unit of the O-antigen of the E. Coli O69 strain and its conformational analysis. Jana, M., Kar, R.K., Bhunia A, Misra, A.K. RSC Advance (2014) 4(70); 37079-37084. . [In-press] [Article Link] [PDF]

13. Membrane Disruptive Antimicrobial Activities of Human β-Defensin-3 Analogs. Sudheendra, U.S., Dhople, V., Datta, A., Kar, R.K., Shelburne, C.E., Bhunia A, Ramamoorthy, A. European Journal of Medicinal Chemistry (2014) . [PMID-25112689] [Article Link] [PDF]

12. Double GC:GC Mismatch in DNA Duplex Enhances Local Dynamics Retaining the DNA Footprint: A High Resolution NMR Study. Ghosh A., Kar, R.K., Krishnamoorthy, J., Chatterjee, S., Bhunia A. ChemMedChem (2014) 9(9); 2059-2064. [PMID-2500019] [Article Link] [PDF] 

11. Indolicidin Targets Duplex DNA: Structural and Mechanistic Insights Employing Combination of Spectroscopy and Microscopy. Ghosh A., Kar, R.K., Jana, J., Saha, A., Jana, B., Krishnamoorthy, J., Kumar, D., Ghosh, S., Chatterjee, S., Bhunia A. ChemMedChem (2014) 9(9); 2052-2058. [PMID-25044630] [Article Link] [PDF] 

10. Convergent Synthesis and Conformational Analysis of the Hexasaccharide Repeating Unit of the O-Antigen of Shigella flexneri Serotype 1d. Dhara D., Kar, R.K., Bhunia A., Misra A.K. European Journal of Organic Chemistry (2014) 2014 (21); 4577-84 . [In-Press] [Article Link] [PDF] 

9. Linear Synthesis of Pentasaccharide Repeating Unit of the Cell Wall O-antigen of Escherichia coli O13. Santra A., Si A., Kar, R.K., Bhunia A., Misra A.K. Carbohydrate Research (2014) 391C:9-15. [PMID-24736048] [Article Link] [PDF]

8. Sequence Context Induced Antimicrobial Activity: Insight to LPS Permeabilization. Ghosh A., Datta A., Jana J., Kar, R.K., Chatterjee C., Chatterjee S., Bhunia A. Molecular Biosystems (2014) 10(6):1596-612. [PMID-24714742] [Article Link] [PDF]

7. Use of a Small Peptide Fragment as an Inhibitor of Insulin Fibrillation Process: A Study by High and Low Resolution Spectroscopy. $ Banerjee V.*, Kar, R.K. *, Datta A., Parthasarathi K., Chatterjee S., Das K.P., Bhunia A. PLoS One (2013) 8(8):e72318. [PMID-24009675] [Article Link] [PDF]

6. Computational Elucidation of Structural Basis for Ligand Binding with Leishmania donovani Adenosine Kinase. Kar, R.K., Md. Ansari Y., Suryadevara P., Sahoo B.R., Sahoo G.C., Dikhit M.R., Das P. BioMed Research International (2013) DOI:10.1155/2013/609289. [PMID-23984386] [Article Link] [PDF] 

5. Human Cathelicidin Peptide LL37 Binds Telomeric G-Quadruplex. Jana J., Kar, R.K., Ghosh A., Biswas A., Ghosh S., Bhunia A., Chatterjee S. Molecular BioSystems (2013) 9(7):1833-6. [PMID-23636272] [Article Link] [PDF] 

4. Exploring Novel KDR Inhibitors Based on Pharmaco-informatics Methodology. Kar, R.K. *, Suryadevara P. *, Sahoo B.R., Sahoo G.C., Dikhit M.R., Das P. SAR and QSAR in Environmental Research (2013) 24(3):215-34. [PMID-23437769] [Article Link] [PDF] 

3. Novel G-Quadruplex Stabilizing Agents: In-Silico Approach and Dynamics.* Kar, R.K., Suryadevara P., Jana J., Bhunia A., Chatterjee S. Journal of Biomolecular Structure and Dynamics (2013) 31(12):1497-518. [PMID-23244447] [Article Link] [PDF]

2. Solution Structures, Dynamics and Ice Growth Inhibitory Activity of Peptide Fragments Derived from an Antarctic Yeast Protein. Shah S.H.*, Kar, R.K.*, Asmawi A.A., Rahman M.B., Murad A.M., Mahadi N.M., Basri, M., Rahman R.N., Salleh A.B., Chatterjee S., Tejo B.A., Bhunia A. PLoS One (2012) 7(11):e49788. [PMID-23209600] [Article Link] [PDF]

1. Quantifying the Structural Requirements for Designing Newer FLT3 Inhibitors. Kar, R.K., Suryadevara P., Roushan R., Sahoo G.C., Dikhit M.R., Das P. Medicinal Chemistry (2012) 8(5):913-927. [PMID-22741797] [Article Link] [PDF] 

59. Non-covalent interactions that tune the reactivities of the flavins in bifurcating electron transferring flavoprotein. Viegas, M.G-, Kar, R.K., Miller, A.-F., Mroginski, M.-A. Journal of Biological Chemistry (2023) 28, 103379  [PMID-37119850][Article Link] 

** Cover Story Kar, R.K. Drug Discovery Today (2023) [DOI: https://doi.org/10.1016/j.drudis.2022.103374]  [Article Link] 

58. Benefits of Hybrid QM/MM over Traditional Classical Mechanics in Pharmaceutical Systems. Kar, R.K. Drug Discovery Today (2023) 28, 103379 [PMID-36174967] [Article Link]