Rabi profile

Rabindra Nath Manna

Computational Chemist

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Education

Postdoctoral Experince

Research Article Publications

  1. R. Nath#, R. Manna#, A. Paul, Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme. Catalysis,” Catal. Sci. Technol. , 2022, DOI: 10.1039/D2CY00510G, Impact factor 6.177. (# these authors are contributed equally)
  2. A. Ghosh, S, Shymal, A, Palui, R N. Manna, M. Jana, S. Mandal, A, Ghosh, A, Bhaumik, “Photoelectrochemical Water oxidation of a Novel Semiconductive Zinc based Metal Thiolate Framworks,” ACS. Appl. Mater. Interfaces, 2022, 14, 37699–37708. Impact factor 10.38.
  3. B. Ghosh, A. Banerjee,L. Roy, R. N. Manna, R. Nath, A. Paul. “The Role of Copper Salts and O2 in the Mechanism of C≡N Bond Activation for Facilitating Nitrogen Transfer Reactions”. Angew. Chem. Int. Ed. 2022, DOI: 10.1002/anie.202116868. Impact Factor 15.34.
  4. A. Chakraborty, R. N. Manna, A. Paul, S. Ghosh, “Externally Regulated Specific Molecular Recognition Driven Pathway Selectivity in Supramolecular Polymerization”. Chemistry – A European Journal, 2021, 27, 11458-11467, ISSN 1521-3765, Impact Factor 5.236.
  5. A. Pradhan, R. N. Manna, “Surface-Modified Covalent Organic Polymer for Metal-Free Electrocatalytic Hydrogen Evolution Reaction”. ACS Applied Polymer Materials, 2021, 3, 1376–1384, ISSN 2637-6105, Impact Factor 4.089.
  6. A. Sowińska, L. Vasquez, S. Żaczek, R. N. Manna, I. Tuñón, A. Dybala-Defratyka, “Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA”. The Journal of Physical Chemistry B, 2020, 124, 10353–10364, ISSN 1520-5207, Impact Factor 2.991.
  7. D. Mukherjee, R. N. Manna, P.Saha, U. Mandal, M. Mitra, “Electronic and Molecular Characterization of An Air-stable Cr (II) Complex Containing Azo-Anion-Radicals”. Journal of Molecular Structure, 2020, 1223, 129247-129255. ISSN 0022-2860, Impact factor 3.196.
  8. R. N. Manna, M. Dutta, B. Jana, “Mechanistic Study of ATP Hydrolysis Reaction in Dynein Motor Protein”. Physical Chemistry Chemical Physics, 2020, 22, 1534. ISSN 1463-9084, Impact factor 3.676.
  9. R. N. Manna,# T. Malakar,# B. Jana, A. Paul, “Unraveling the Crucial Role of Single Active Water Molecule in the Oxidative Cleavage of Aliphatic C–C Bond of 2,4′-Dihydroxyacetophenone Catalyzed by 2,4′-Dihydroxyacetophenone Dioxygenase Enzyme: A Quantum Mechanics/Molecular Mechanics Investigation”. ACS Catalysis 2018, 8, 10043. ISSN 2155-5435, Impact factor 13.086. (# these authors are contributed equally)
  10. R. N. Manna, A Grzybkowska, F Gelman, A Dybala-Defratyka, “Carbon-bromine bond cleavage–A perspective from bromine and carbon kinetic isotope effects on model debromination reactions”. Chemosphere, 2018, 193, 17. ISSN 0045-6535, Impact factor 7.086.
  11. B. C. Patra, S. Khilari, R. N. Manna, S. Mondal, D. Pradhan, A. Pradhan, A. Bhaumik, “A Metal-Free Covalent Organic Polymer for Electrocatalytic Hydrogen Evolution”. ACS Catalysis, 2017, 7, 6120. ISSN 2155-5435, Impact factor 13.084.
  12. R. Halder, R. N. Manna, S. Chakraborty, B Jana, “Modulation of the Conformational Dynamics of Apo-Adenylate Kinase through a π–Cation Interaction”. The Journal of Physical Chemistry B 2017, 121, 5699. ISSN 1520-5207, Impact factor 2.991.
  13. P. Maity, S. Ahammed, R. N. Manna, B. C. Ranu, “Calcium mediated C–F bond substitution in fluoroarenes towards C–chalcogen bond formation”. Organic Chemistry Frontiers. 2016, 4, 69. ISSN 2052-4129, Impact factor 5.281.
  14. S. Parui, R. N. Manna, B. Jana, “Destabilization of Hydrophobic Core of Chicken Villin Headpiece in Guanidinium Chloride Induced Denaturation: Hint of π-Cation Interaction”. The Journal of Physical Chemistry B 2016, 120, 9599. ISSN 1520-5207, Impact factor 2.991.
  15. R. N. Manna, K. Zinovjev, I. Tuñón, A. Dybala-Defratyka, “Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study”. The Journal of Physical Chemistry B 2015, 119, 15100. ISSN 1520-5207, Impact factor 2.991.
  16. R. N. Manna, A. Dybala-Defratyka, “A computational study of the dechlorination of β-hexachlorocyclohexane (β-HCH) catalyzed by the haloalkane dehalogenase LinB”. Archives of Biochemistry and Biophysics. 2014, 562, 43. ISSN 0003-9861, Impact factor 4.031.
  17. R. N. Manna, A. Dybala-Defratyka, “Insights into the elimination mechanisms employed for the degradation of different hexachlorocyclohexane isomers using kinetic isotope effects and docking studies”. Journal of Physical Organic Chemistry, 2013, 26, 797. ISSN 1099-1395, Impact factor 2.391.

Book Chapter

  • L. Szatkowski,* R. N. Manna,* A. Grzybkowska,* R. Kamiński, A. Dybala-Defratyka, P. Paneth, “Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems”. Methods in Enzymology, 2017, 596, 179. (* these authors are contributed equally) ISSN 0076-6879, Impact factor 2.002.

    • Awards and Scholarships

  • SERB-National Postdoctoal fellowship (NPDF): 2017-2019
  • Foreign PhD Scholarship, Lodz University of Technology: 2013-2015.
  • European Marie Skłodowska-Curie actions CSI-ITN fellowship: 2011-2014.
  • CSIR-NET in Chemistry: 2010.
  • GATE in Chemistry: 2010.
  • IIT JAM: 2008.

    • Computational Skills

  • Programming Languages: Fortran77, Python (NumPy, Pandas, Seaborn , Matplotlib , Plotly , Scikit-Learn) Machine Learning, and Bash scripts, html and Javascript
  • DFT Calculations: Gaussian 09, Desmond, Amber, Orca, Gamess.
  • Ab initio DFT study: Gaussian 09, Qsite, Amber.
  • Docking: Glide Schrodinger Program, Leadit. Autodock vina.
  • Classical Molecular Dynamics simulations: Amber, Desmond, f-dynamo, Gromacs.
  • Quantum Mechanics /Molecular Mechanics simulations: f-dynamo, Amber, Qsite, Q-Chem.
  • Visualization tools: Gauss View, VMD, Molden, Maestro, Pymol, Hyperchem, Chemdraw.
  • Kinetic isotope effect tools: ISOEFF07, UJISO.

    • Conferences

  • Femex 2014 in Oslo, Norway. R. N. Manna, A. Dybala-Defratyka. “A QM/MM study on the dehalogenation reaction of the hexachlorocyclohexane (HCH) isomers catalyzed by LinA and LinB dehalogenases”.
  • MDMM 2014 at Kudowa Zdroj, Poland. R. N. Manna, A. Dybala-Defratyka. “A QM/MM study on the dehalogenation reaction of the hexachlorocyclohexane (HCH) isomers catalyzed by LinA and LinB dehalogenases”.
  • ISOTOPES 2013 at Sopot, Poland. R. N. Manna, A. Dybala-Defratyka. “Theoretical modeling of kinetic isotope effects on aerobic degradation of hexachlorocyclohexane isomers catalyzed by LinA and LinB”.
  • Gordon Research Conference 2012 at Galveston, USA. R. N. Manna, A. Dybala-Defratyka, P. Paneth. “Kinetic isotope effects on elimination pathways employed for degradation of different hexachlorocyclohexanes isomers”.
  • ISOTOPES 2011 at Greoux-les-Bains, France. R. N. Manna, A. Dybala-Defratyka, P. Paneth. “Probing the degradation mechanism of γ-hexachlorocyclohexane by LinA enzyme”.

    • Research visits

  • 19/01/2014-30/01/2014: University of Bath, UK. Supervisor: Prof. Ian H. Williams. Research topic: Calculations of ensemble-averaged isotope effects for methyl transfer catalyzed by glycine N-methyltransferase and its mutants.
  • 15/9/2014–3/10/2014: University of Valencia, Spain, Supervisor: Prof. Iñaki Tuñón. Research topic: Investigation of the dehydrochlorination reactions of γ- and β-HCH isomers using QM/MM free energy simulations techniques.

    • Professional Training

  • 17/03/2019-22/03/2019: “Workshop on Free energy calculations for chemical and biological systems” IIT Kanpur.
  • 24/06/2013-28/06/2013: “Course on molecular modeling” Lodz University of Technology, Poland.
  • 16/04/2013-19/04/2013: “Reactive transport modeling of isotope signals in the environment” VU University of Amsterdam, Netherland.
  • 12/11/2012-14/11/2012: “Course on N isotope methods” EWAG-ETH, Switzerland.
  • 10/09/2012-14/09/2012: “Course on modern methods and applications for isotope analysis of light elements” Helmholtz Centre for Environmental Research-UFZ, Germany.
  • 6/05/2012-12/05/2012: “Course on halogen and radiocarbon isotopes in geochemistry” Stockholm University, Sweden.
  • 20/02/2012-22/02/2012: “Course on ISO-QA assuring the quality of isotopic data used for environmental applications” CSIC Barcelona, Spain.
  • 15/02/2012-18/02/2012: “Course on analytical methods” CSIC Barcelona, Spain.
  • 31/03/2011: Schrödinger Workshops “Computational drug discovery- exploring various approaches for novel hit identification” ICM Warsaw, Poland.
    • References